Mrv1909 07282220482D          

 28 31  0  0  0  0            999 V2000
    0.3486    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  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
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16891

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC(NC2=NNC(C)=C2)=NC(\C=C\C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+

> <INCHI_KEY>
BLQYVHBZHAISJM-CMDGGOBGSA-N

> <FORMULA>
C21H25N7

> <MOLECULAR_WEIGHT>
375.48

> <EXACT_MASS>
375.217143833

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0633137708086533

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36626145190412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.828861822333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.489139464060212

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071450056273417

> <JCHEM_PKA_STRONGEST_BASIC>
7.330575753278646

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
116.50540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16891

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ENMD-981693

> <SYNONYMS>
(E)-N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine; ENMD-2076 free base

> <SALTS>
ENMD-2076

$$$$