3D structure for 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (DB08054)

24905152
  -OEChem-10051721133D

39 42  0     0  0  0  0  0  0999 V2000
    2.6464    1.0377   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.4002    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.9633   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.9829   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.9262    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.1662    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    2.0549   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.8735    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -0.3119   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    0.2320    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.2144    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    2.8814    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    2.9595   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -2.2618   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.2443   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.1687    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    0.2286   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    0.1823    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.1531    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -2.2986   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.2579   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.2414   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.1956   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.5430   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    3.4535    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    3.5901    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    2.2341    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.5347   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    2.3681   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    3.6698   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.2798   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.1444    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.1171    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.9065   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2938   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -2.4159    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.9369    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926    0.2636   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    0.1807    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08054

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

> <INCHI_KEY>
GEZALMMCQYDFML-UHFFFAOYSA-N

> <FORMULA>
C17H16N6

> <MOLECULAR_WEIGHT>
304.3491

> <EXACT_MASS>
304.143644542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002267302024362239

> <JCHEM_AVERAGE_POLARIZABILITY>
33.070171924938904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.593580347333334

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.664412396479506

> <JCHEM_PKA_STRONGEST_BASIC>
4.381465873371936

> <JCHEM_POLAR_SURFACE_AREA>
82.51

> <JCHEM_REFRACTIVITY>
100.7728

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-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 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (DB08054)

Structure for 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (DB08054)