Molecule ID: 53469059

IUPAC 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

Description: The molecule is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.

SMILES: Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1

SELFIES: [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Branch1][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][O][Ring1][#Branch1][=C][Ring1][P][F][=N][Ring2][Ring1][=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)

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.3