Mrv1652310201622522D          

 23 26  0  0  0  0            999 V2000
    6.6779    3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    4.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    4.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11836

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

> <INCHI_KEY>
GYLDXIAOMVERTK-UHFFFAOYSA-N

> <FORMULA>
C15H15N7O

> <MOLECULAR_WEIGHT>
309.333

> <EXACT_MASS>
309.133808131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67471380118967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.6378693336666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.698540162767888

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85702310505393

> <JCHEM_PKA_STRONGEST_BASIC>
4.069103206327577

> <JCHEM_POLAR_SURFACE_AREA>
121.67

> <JCHEM_REFRACTIVITY>
97.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1,3-benzoxazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11836

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sapanisertib

> <SYNONYMS>
Sapanisertib

> <SALTS>
Sapanisertib Diphosphate; Sapanisertib Hydrochloride

$$$$