1-(5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydro-1H-indol-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 313144
• Molecular Formular: C24H20F3N5O
• Molecular Mass: 451.4437096
• Monoisotopic Mass: 451.16199495
• SMILES: c1c(cc2c(c1)N(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)c1c2c(n(c1)C)ncnc2N
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)c1cn(c2c1c(N)ncn2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
• InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydro-1H-indol-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(5-{4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydroindol-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: GSK2606414

Database IDs

• CAS Number: 1337531-36-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4393742
• LogD (pH = 7.4): 3.7707431
• Log P: 4.0062456
• Molar Refractivity: 120.7923 cm^3
• Polarizability: 45.279354 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PERK

Product Information

• Salt Data: Free Base