Mrv2304 09152314112D          

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M  END
> <DATABASE_ID>
DB18245

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)C1=CC=CC=C1CC(C)(C)NC1=NC(=NC(=N1)N1C(=NC2=CC=CC=C12)C(F)F)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)

> <INCHI_KEY>
WPFUFWIHMYZXSF-UHFFFAOYSA-N

> <FORMULA>
C31H38F2N8O

> <MOLECULAR_WEIGHT>
576.697

> <EXACT_MASS>
576.313664202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9806586867273945

> <JCHEM_AVERAGE_POLARIZABILITY>
61.81760004783152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(difluoromethyl)-1H-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

> <JCHEM_LOGP>
6.1584418759999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227161920262235

> <JCHEM_PKA_STRONGEST_BASIC>
9.064813740424217

> <JCHEM_POLAR_SURFACE_AREA>
84.22999999999999

> <JCHEM_REFRACTIVITY>
173.68039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(difluoromethyl)-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18245

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zandelisib

> <SYNONYMS>
1,3,5-triazin-2-amine, 4-(2-(difluoromethyl)-1h-benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidinyl)phenyl)ethyl)-6-(4-morpholinyl)-; 4-(2-(difluoromethyl)benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidyl)phenyl)ethyl)-6-morpholino-1,3,5-triazin-2-amine

$$$$