(2Z)-but-2-enedioic acid; 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one

• ChemBase ID: 312709
• Molecular Formular: C32H29F3N6O6
• Molecular Mass: 650.6044696
• Monoisotopic Mass: 650.21006734
• SMILES: C(=O)(/C=C\C(=O)O)O.n1cc2c(c3cc(ccc13)c1cnc(cc1)OC)n(c(=O)n2C)c1cc(c(cc1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C\C(=O)O.COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
• InChI: InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: YUXMAKUNSXIEKN-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one
• IUPAC Traditional name: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one; maleic acid
• Synonyms: NVP-BGT226

Database IDs

• CAS Number: 1245537-68-1

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3873118
• LogD (pH = 7.4): 2.936802
• Log P: 4.3673244
• Molar Refractivity: 140.8392 cm^3
• Polarizability: 54.57969 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: PI3K, mTOR

Product Information

• Salt Data: Free Base