Mrv1909 05201915172D          

 36 41  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB15343

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(CC2=CC(=CC(NC3=NC=C(Cl)C(=N3)C3=CNC4=C3C=CC(C)=C4)=C2)C2CC2)C[C@@H](C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+

> <INCHI_KEY>
FZLSDZZNPXXBBB-KDURUIRLSA-N

> <FORMULA>
C29H33ClN6

> <MOLECULAR_WEIGHT>
501.08

> <EXACT_MASS>
500.2455228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90917592179071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
6.437652705666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.652092097128126

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.217153240132536

> <JCHEM_PKA_STRONGEST_BASIC>
9.42293840556926

> <JCHEM_POLAR_SURFACE_AREA>
68.86999999999999

> <JCHEM_REFRACTIVITY>
147.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 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>
DB15343

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tuspetinib

> <SYNONYMS>
2-Pyrimidinamine, 5-chloro-N-(3-cyclopropyl-5-(((3R,5S)-3,5-dimethyl-1-piperazinyl)methyl)phenyl)-4-(6-methyl-1H-indol-3-yl)-, rel-; 5-Chloro-N-(3-cyclopropyl-5-(((3R,5S)-3,5-dimethylpiperazine-1-yl) methyl) phenyl)-4-(6-methyl-1hindol-3-yl) pyrimidin-2-amine

> <SALTS>
Tuspetinib monohydrate

$$$$