3D structure for N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (DB08242)

23400214
  -OEChem-10051721173D

45 48  0     0  0  0  0  0  0999 V2000
    6.3912    1.6120    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.5385    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.3369    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -1.8014    0.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.3262   -0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.7921   -0.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    2.6236   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.8530    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.0752   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.2049    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.4581   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -2.3124   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.0191    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -1.9872    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    0.0513    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    0.2001    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -2.1637   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -0.9074   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -3.6697   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    1.3931    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -0.7972   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    1.5950   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.5096    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    1.9507    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692   -0.2396   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.1345   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    3.9875    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.2738    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    0.8962    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -2.9429    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -3.0160   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -0.8122   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -4.0296    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -3.6504   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -4.4024   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    2.0657    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -1.8697   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    2.5887   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    3.0187    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235   -0.8746   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1378    1.5683   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.4970   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    4.6290    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    4.2784   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    4.0737    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CC(NC2=C3C=NN(C3=NC=N2)C2=CC=CC=C2)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

> <INCHI_KEY>
OYTBZXSFNNAVKU-UHFFFAOYSA-N

> <FORMULA>
C20H18N6O

> <MOLECULAR_WEIGHT>
358.3965

> <EXACT_MASS>
358.154209228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.914846335100357e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88434518399801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.1440149523333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.669879139230648

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.340074734859432

> <JCHEM_PKA_STRONGEST_BASIC>
2.0088514674133147

> <JCHEM_POLAR_SURFACE_AREA>
84.72999999999999

> <JCHEM_REFRACTIVITY>
105.1803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 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-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (DB08242)

Structure for N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (DB08242)