Mrv2304 09232301282D          

 23 24  0  0  1  0            999 V2000
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  3  4  1  0  0  0  0
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 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18445

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@H](C[C@H]1O)NC1=NC(NC(C)(C)C)=NC=C1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12+/m1/s1

> <INCHI_KEY>
QBBRJRLJWXRSHQ-CKYFFXLPSA-N

> <FORMULA>
C16H27N5O2

> <MOLECULAR_WEIGHT>
321.425

> <EXACT_MASS>
321.216475129

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.311032083733265

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5425112569706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-4-{[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino}pyrimidine-5-carboxamide

> <JCHEM_LOGP>
1.5278660296666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.883140252227948

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526507451514762

> <JCHEM_PKA_STRONGEST_BASIC>
5.756229815256327

> <JCHEM_POLAR_SURFACE_AREA>
113.16

> <JCHEM_REFRACTIVITY>
93.36509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(tert-butylamino)-4-{[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino}pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18445

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CC-90001

> <SYNONYMS>
2-((1,1-DIMETHYLETHYL)AMINO)-4-(((1R,3R,4R)-3-HYDROXY-4-METHYLCYCLOHEXYL)AMINO)-5-PYRIMIDINECARBOXAMIDE; 2-(TERT-BUTYLAMINO)-4-((1R,3R,4R)-3-HYDROXY-4-METHYLCYCLOHEXYLAMINO)-PYRIMIDINE-5-CARBOXAMIDE; 5-PYRIMIDINECARBOXAMIDE, 2-((1,1-DIMETHYLETHYL)AMINO)-4-(((1R,3R,4R)-3-HYDROXY-4-METHYLCYCLOHEXYL)AMINO)-

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