Molecule ID: 71496458

IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Description: The molecule is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+).

SMILES: C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

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

InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

Molecular Properties:
- Polar Surface Area: 87.6 Ų
- LogP: 3.7