Mrv2304 09092301282D          

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M  END
> <DATABASE_ID>
DB18081

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)C1=CC=C(NC2=NC=C(F)C(=N2)C2=CC3=C(N=C(C)C33CCCC3)C(F)=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)

> <INCHI_KEY>
AEFFENQISAXIKE-UHFFFAOYSA-N

> <FORMULA>
C28H30F2N6

> <MOLECULAR_WEIGHT>
488.587

> <EXACT_MASS>
488.250001316

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.029937403684751

> <JCHEM_AVERAGE_POLARIZABILITY>
52.30555762875282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-4-{7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indol]-5'-yl}-N-[5-(1-methylpiperidin-4-yl)pyridin-2-yl]pyrimidin-2-amine

> <JCHEM_LOGP>
5.78039237420436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909921460178374

> <JCHEM_PKA_STRONGEST_BASIC>
8.808098577142896

> <JCHEM_POLAR_SURFACE_AREA>
66.3

> <JCHEM_REFRACTIVITY>
139.2454

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-4-{7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indol]-5'-yl}-N-[5-(1-methylpiperidin-4-yl)pyridin-2-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18081

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Crozbaciclib

> <SYNONYMS>
2-PYRIMIDINAMINE, 5-FLUORO-4-(7'-FLUORO-2'-METHYLSPIRO(CYCLOPENTANE-1,3'-(3H)INDOL)-5'-YL)-N-(5-(1-METHYL-4-PIPERIDINYL)-2-PYRIDINYL)-; 5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'- indol]-5'-yl)-N-[5-(1-methylpiperidin-4-yl)pyridin-2- yl]pyrimidin-2-amine

> <SALTS>
Crozbaciclib fumarate

$$$$