Mrv1909 12222218032D          

 32 36  0  0  0  0            999 V2000
    6.6645   -2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -3.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -4.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -4.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -4.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -3.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -2.9382    0.0000 C   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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17383

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(NC(=O)C3=NNC=C3NC3=C4C=CNC4=NC=N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)

> <INCHI_KEY>
VXLAKHWYGRKCGI-UHFFFAOYSA-N

> <FORMULA>
C22H25N9O

> <MOLECULAR_WEIGHT>
431.504

> <EXACT_MASS>
431.218206461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.384527804908183

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1991885661723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.420778278666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.233135012324528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.868401306880644

> <JCHEM_PKA_STRONGEST_BASIC>
7.932024813458716

> <JCHEM_POLAR_SURFACE_AREA>
117.85999999999999

> <JCHEM_REFRACTIVITY>
126.00280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17383

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
FN-1501

> <SYNONYMS>
4-((7h-pyrrolo (2,3-d)pyrimidin-4-yl)amino)-n-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1h-pyrazole-3-carboxamide

> <SALTS>
FN-1501 Sesquihydrate

$$$$