Mrv1909 05201914582D          

 31 35  0  0  0  0            999 V2000
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    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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
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    3.6543   -3.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -1.1104    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
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 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15191

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(F)=CC=C1C1=C(C)SC2=CN=C(NC3=CN(N=C3)C3CCNCC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)

> <INCHI_KEY>
AVIOBQFPAGEICQ-UHFFFAOYSA-N

> <FORMULA>
C22H23FN6OS

> <MOLECULAR_WEIGHT>
438.53

> <EXACT_MASS>
438.163808722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.44702943975685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]-1-(piperidin-4-yl)-1H-pyrazol-4-amine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.256784392279274

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.654823758723103

> <JCHEM_PKA_STRONGEST_BASIC>
9.889870273554495

> <JCHEM_POLAR_SURFACE_AREA>
76.89

> <JCHEM_REFRACTIVITY>
130.05449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15191

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MAX-40279

> <SYNONYMS>
7-(4-Fluoro-2-methoxyphenyl)-6-methyl-N-(1-(piperidin-4-yl)-1H-pyrazol-4-yl) thieno (3,2-d)pyrimidin-2-amine

> <SALTS>
MAX-40279 hemifumarate

$$$$