3D structure for N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide (DB03878)

4327
  -OEChem-10051720243D

47 50  0     0  0  0  0  0  0999 V2000
    1.3587    0.2353    0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -1.8736    0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.8314   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.3803    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -0.2477    0.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    4.8554   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -0.7096    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.5229    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -3.8082   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -2.4905   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.8641    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -4.4349   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -3.7760   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -4.5374   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -0.5180    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.6699    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -0.5501    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    2.6306   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.1105    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    2.0736    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    1.0613    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    2.3034   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    3.9090    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.2280    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -1.0417    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    3.2501   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485    1.6089    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    4.5004   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    0.6106    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.9026    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -5.4364   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -4.2766   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -2.4924    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -4.7664    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -3.9428   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -5.4872   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.3557   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    3.1034    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.2806    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.3222   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    4.2420    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.9919    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -2.1088    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    3.0171   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    2.6543    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    5.2740   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.8552    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7 25  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)

> <INCHI_KEY>
YWQVBESSYLICRX-UHFFFAOYSA-N

> <FORMULA>
C22H18N6O

> <MOLECULAR_WEIGHT>
382.4179

> <EXACT_MASS>
382.154209228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021353439013127576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65797514826514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.371484282

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.594406789643491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.690808647311698

> <JCHEM_PKA_STRONGEST_BASIC>
4.334035685553038

> <JCHEM_POLAR_SURFACE_AREA>
92.69

> <JCHEM_REFRACTIVITY>
112.17959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-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 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide (DB03878)

Structure for N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide (DB03878)