3D structure for 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE (DB08035)

11522441
  -OEChem-10051721133D

46 48  0     0  0  0  0  0  0999 V2000
   -1.3371   -1.0628   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.5991   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.3657    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    2.0615    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    3.4758    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -2.5356   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.1599    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.7192    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.0568    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -2.8661   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -3.0549    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -3.3363   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.6250    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.9042   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.1957    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.6685   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.5082    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.1528    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.8069    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.0076   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.0992   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -0.4031   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.5922    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.4632   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.4568   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.9497   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -2.6504    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -4.1467    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.7852    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -4.4135   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -3.0407   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -3.1737    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    2.1960    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.3820   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    0.7006    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    0.7354    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.1952   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.7059   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    2.1913   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7284   -3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -0.9188   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    3.6032    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    4.2794    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6143    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.0953    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.5940    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C)C(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

> <INCHI_KEY>
QUPXEJURIFFVSX-UHFFFAOYSA-N

> <FORMULA>
C18H23N5

> <MOLECULAR_WEIGHT>
309.4087

> <EXACT_MASS>
309.195345761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003624838863536303

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98506988513527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.67597944

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945775263838165

> <JCHEM_PKA_STRONGEST_BASIC>
3.5630165328734518

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
106.12129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-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 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE (DB08035)

Structure for 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE (DB08035)