Mrv1909 05201914302D          

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M  END
> <DATABASE_ID>
DB14846

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=C(C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

> <INCHI_KEY>
ADGGYDAFIHSYFI-UHFFFAOYSA-N

> <FORMULA>
C17H20F3N7O2

> <MOLECULAR_WEIGHT>
411.389

> <EXACT_MASS>
411.163057401

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50420248254895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.716070418333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.7303030292118375

> <JCHEM_POLAR_SURFACE_AREA>
102.52

> <JCHEM_REFRACTIVITY>
113.66159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14846

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bimiralisib

> <SYNONYMS>
2-Pyridinamine, 5-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-; 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine; Bimiralisib

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