3D structure for N-(4-(1-cyclopropyl-4-fluoro-2-methyl-1H-benzo(d)imidazol-6-yl)-5-fluoropyrimidin-2-yl)-6-(2-(dimethylamino)ethyl)-5,6,7,8-tetrahydro-l,6-naphthyridin-2-amine (DB18299)

130196740
  -OEChem-09152318003D

67 72  0     1  0  0  0  0  0999 V2000
   -5.1542   -1.3625   -2.7807 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    2.4459    0.3485 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.0291    0.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.4989   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.4494   -0.4133 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9782    1.8314   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -1.8258   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.2103    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    3.8649    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    4.4605    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -3.2474    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -2.6559    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -4.1359    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -1.8156    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -4.0031    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -2.1357   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -0.5056    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -5.4403    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.0998   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.5129   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    0.2233   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.8578   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.0127   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.2947   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -1.1291   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    1.7775   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.1733   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.8888    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.1321    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    3.1348    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    3.1409    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    3.8321    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    2.7851    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.4942    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623   -0.9551   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -2.2847    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    4.0697    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -3.2701    2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.2764    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -2.1137    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -4.5689    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -4.7565    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.2924    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -6.0211   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -5.8072   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -5.6420    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -1.9506   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.5159   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    1.0211   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    1.3236   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3217    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -0.8252    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.4669   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.1791   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -0.6843   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -0.1233    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.6607    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    3.6534    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    4.8860    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8427    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351   -0.6673   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652   -1.4833   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0763   -0.0427   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   -2.9885    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0425   -1.4545    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204   -2.8256    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    4.8436    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 31  2  0  0  0  0
  7 29  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 28  2  0  0  0  0
  8 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 60  1  0  0  0  0
 10 34  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 32 59  1  0  0  0  0
 33 37  2  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZUCFTPPULEGQO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)CCN1CCC2=C(C1)C=CC(NC1=NC=C(F)C(=N1)C1=CC(F)=C3N=C(C)N(C4CC4)C3=C1)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F2N8/c1-16-31-26-20(28)12-18(13-23(26)37(16)19-5-6-19)25-21(29)14-30-27(34-25)33-24-7-4-17-15-36(11-10-35(2)3)9-8-22(17)32-24/h4,7,12-14,19H,5-6,8-11,15H2,1-3H3,(H,30,32,33,34)

> <INCHI_KEY>
UZUCFTPPULEGQO-UHFFFAOYSA-N

> <FORMULA>
C27H30F2N8

> <MOLECULAR_WEIGHT>
504.59

> <EXACT_MASS>
504.256149324

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.008300655182922

> <JCHEM_AVERAGE_POLARIZABILITY>
54.311301935429114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(1-cyclopropyl-4-fluoro-2-methyl-1H-1,3-benzodiazol-6-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine

> <JCHEM_LOGP>
3.716462386822865

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535001323574287

> <JCHEM_PKA_STRONGEST_BASIC>
8.750997680162568

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
139.26079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(3-cyclopropyl-7-fluoro-2-methyl-1,3-benzodiazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(4-(1-cyclopropyl-4-fluoro-2-methyl-1H-benzo(d)imidazol-6-yl)-5-fluoropyrimidin-2-yl)-6-(2-(dimethylamino)ethyl)-5,6,7,8-tetrahydro-l,6-naphthyridin-2-amine (DB18299)

Structure for N-(4-(1-cyclopropyl-4-fluoro-2-methyl-1H-benzo(d)imidazol-6-yl)-5-fluoropyrimidin-2-yl)-6-(2-(dimethylamino)ethyl)-5,6,7,8-tetrahydro-l,6-naphthyridin-2-amine (DB18299)