1-(5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-fluoro-2,3-dihydro-1H-indol-1-yl)-2-(6-methylpyridin-2-yl)ethan-1-one

• ChemBase ID: 313169
• Molecular Formular: C23H21FN6O
• Molecular Mass: 416.4508432
• Monoisotopic Mass: 416.17608754
• SMILES: n1cnc2c(c1N)c(cn2C)c1c(c2c(cc1)N(CC2)C(=O)Cc1cccc(n1)C)F
• Canonical SMILES: O=C(N1CCc2c1ccc(c2F)c1cn(c2c1c(N)ncn2)C)Cc1cccc(n1)C
• InChI: InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)
• InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-fluoro-2,3-dihydro-1H-indol-1-yl)-2-(6-methylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl}-4-fluoro-2,3-dihydroindol-1-yl)-2-(6-methylpyridin-2-yl)ethanone
• Synonyms: GSK2656157

Database IDs

• CAS Number: 1337532-29-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8959801
• LogD (pH = 7.4): 2.3449671
• Log P: 2.5706472
• Molar Refractivity: 117.0976 cm^3
• Polarizability: 44.869972 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PERK

Product Information

• Salt Data: Free Base