3D structure for 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE (DB07244)

6914633
  -OEChem-10051720593D

45 47  0     0  0  0  0  0  0999 V2000
    7.0802    2.3263   -0.0337 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.3818    0.4501 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.1615    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947   -0.9855    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    1.4076   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.6009   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    0.2119   -0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.2101    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.1985    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.9494    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.1739    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.2744    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.0508   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3339    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.0137   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.0384   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.3217    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.3702   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -0.0011   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -2.9523   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887    0.2113   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.2085   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    1.1932   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    1.1797   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.2222    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -0.0282    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -2.2069    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -2.9287    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.0482   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    0.4498    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.8307   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -0.9187   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.2688    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.0761   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.4280    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -3.0977   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -3.9365   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -2.3741   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -2.1441   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    2.1395   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    2.7166    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    3.4269   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   -0.0388    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907    1.0860   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2006   -0.6617   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  2  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(NCC2=CC(F)=CC(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

> <INCHI_KEY>
SRRWXMSVQYQCRX-UHFFFAOYSA-N

> <FORMULA>
C19H19F2N5

> <MOLECULAR_WEIGHT>
355.3845

> <EXACT_MASS>
355.160852043

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842820102579292

> <JCHEM_AVERAGE_POLARIZABILITY>
36.589174406138376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.626913595333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.358275253512062

> <JCHEM_PKA_STRONGEST_BASIC>
7.792707011248216

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
101.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE (DB07244)

Structure for 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE (DB07244)