Mrv2304 09082320492D          

 34 38  0  0  1  0            999 V2000
   -1.1270    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    9.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    5.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    6.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    6.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    6.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18062

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(CCN1C)C1=CN=C(NC2=CC(C3CC3)=C(F)C(C)=N2)N=C1NC1=NN(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32FN9/c1-14-10-21(31-33(14)5)28-23-19(34-9-8-32(4)15(2)13-34)12-26-24(30-23)29-20-11-18(17-6-7-17)22(25)16(3)27-20/h10-12,15,17H,6-9,13H2,1-5H3,(H2,26,27,28,29,30,31)/t15-/m1/s1

> <INCHI_KEY>
HKPQFVAUXAZCDY-OAHLLOKOSA-N

> <FORMULA>
C24H32FN9

> <MOLECULAR_WEIGHT>
465.581

> <EXACT_MASS>
465.276470229

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9581257449675173

> <JCHEM_AVERAGE_POLARIZABILITY>
52.09909646906772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N2-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-N4-(1,5-dimethyl-1H-pyrazol-3-yl)-5-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine

> <JCHEM_LOGP>
4.228588388

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.953461752100713

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.766822220599579

> <JCHEM_PKA_STRONGEST_BASIC>
8.808522489420495

> <JCHEM_POLAR_SURFACE_AREA>
87.02999999999999

> <JCHEM_REFRACTIVITY>
144.5714

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N2-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-5-[(3R)-3,4-dimethylpiperazin-1-yl]-N4-(1,5-dimethylpyrazol-3-yl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18062

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ZY19489

> <SYNONYMS>
ZY-19489

$$$$