3D structure for 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE (DB04739)

4369496
  -OEChem-10051720413D

65 69  0     0  0  0  0  0  0999 V2000
   -0.9540    0.0605   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.3541   -0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.0564    1.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.9700   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -2.2163   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.0637    0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394   -0.6789   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    4.6130    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    0.4403    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    0.7948   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -0.3834    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047   -0.0279   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    1.1406   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594   -0.7319    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.6620   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.6984   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.5888   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.1412   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.1461   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2188   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.6810   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.6869    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -2.0961   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -2.8020    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -3.9619    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -4.0878    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -4.6679    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -0.8814   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    1.3306    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    2.3428    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    1.6675   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    0.6109   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    2.0679    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095    3.6199   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    3.0637    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    4.3081    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.0488    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.4851    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360    0.6645   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    1.8613   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -1.4501    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971   -0.2528    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    0.3648   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907   -1.0716   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    1.0526   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    2.2056   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594   -0.6295    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247   -1.7968    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3804   -0.3705    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.4314   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    2.6543   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -2.2097   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.8809   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.4705    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1337   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.4231    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -4.6481    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -5.6691    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.8830   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873    2.6782   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786    0.7765   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.0906    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    3.9147   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.8721    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    5.1188    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  5 59  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  2  0  0  0  0
  7 28  2  0  0  0  0
  7 32  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  2  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

> <INCHI_KEY>
JHMBUEWQJDGKGS-UHFFFAOYSA-N

> <FORMULA>
C28H29N7O

> <MOLECULAR_WEIGHT>
479.5762

> <EXACT_MASS>
479.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8762169245250261

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63942234144251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.864251665666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.26927289858626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.954200074596816

> <JCHEM_PKA_STRONGEST_BASIC>
7.842536915580443

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
143.88809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE (DB04739)

Structure for 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE (DB04739)