Mrv1652310201623472D          

 34 37  0  0  0  0            999 V2000
   -1.1831    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432   -4.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -5.7046    0.0000 Cl  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12269

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)N1C=C(C(=O)C2=CC(NC(=O)CC3=CC=C(Cl)C=N3)=CN=C2)C2=CN=C(N)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)

> <INCHI_KEY>
BPIWZDNVMQQBQX-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN7O3

> <MOLECULAR_WEIGHT>
479.93

> <EXACT_MASS>
479.1472653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88288805421594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.682498691

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.677146872652642

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.339768453104586

> <JCHEM_PKA_STRONGEST_BASIC>
6.052544831478686

> <JCHEM_POLAR_SURFACE_AREA>
148.91000000000003

> <JCHEM_REFRACTIVITY>
128.93319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12269

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06273340

$$$$