Mrv2304 09092301262D          

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M  END
> <DATABASE_ID>
DB18080

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=CC=C(F)C=C2N1C1=NC(N)=C(F)C(NC2=CC=C(C=C2)C(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)

> <INCHI_KEY>
TWLWOOPCEXYVBE-UHFFFAOYSA-N

> <FORMULA>
C19H13F5N6

> <MOLECULAR_WEIGHT>
420.347

> <EXACT_MASS>
420.112185258

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.996049865658326

> <JCHEM_AVERAGE_POLARIZABILITY>
36.567964397269996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-2-(6-fluoro-2-methyl-1H-1,3-benzodiazol-1-yl)-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <JCHEM_LOGP>
4.982646141666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.451571847885443

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.887536007820461

> <JCHEM_PKA_STRONGEST_BASIC>
5.127894136836469

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
111.23320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-2-(6-fluoro-2-methyl-1,3-benzodiazol-1-yl)-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18080

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Unesbulin

> <SYNONYMS>
4,6-pyrimidinediamine, 5-fluoro-2-(6-fluoro-2-methyl-1h-benzimidazol-1-yl)-n4-(4-(trifluoromethyl)phenyl)-; 5-fluoro-2-(6-fluoro-2-methyl-1h-benzimidazol-1-yl)-n4-(4-(trifluoromethyl)phenyl)-4,6-pyrimidinediamine; 5-fluoro-2-(6-fluoro-2-methyl-1h-benzo(d)imidazole-1-yl)-n4-(4-(trifluoromethyl)phenyl)pyrimidine-4,6-diamine; 5-fluoro-2-(6-fluoro-2-methyl-1H-benzo[d]imidazole-1-yl)-N4-(4-(trifluoromethyl)phenyl)pyrimidine-4,6-diamine; Bmi1 inhibitor ptc596; Polycomb ring finger oncogene inhibitor ptc596

$$$$