Mrv1572004221606082D          

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M  END
> <DATABASE_ID>
CHEM019807

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(NC2=NC=C3N(C)C(=O)C(F)(F)CN(C4CCCC4)C3=N2)C=CC(=C1)C(O)=NC1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)

> <INCHI_KEY>
DJNZZLZKAXGMMC-UHFFFAOYSA-N

> <FORMULA>
C27H35F2N7O3

> <MOLECULAR_WEIGHT>
543.62

> <EXACT_MASS>
543.276944341

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.047441601925506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.615442897584832

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.413754922937592

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.898038384170987

> <JCHEM_PKA_STRONGEST_BASIC>
9.154280764987409

> <JCHEM_POLAR_SURFACE_AREA>
106.42

> <JCHEM_REFRACTIVITY>
144.9589

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PharmaGSID_48511

> <CAS>
1062243-51-9

> <SYNONYMS>
4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

$$$$