Molecule ID: 10907042

IUPAC Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

Description: The molecule is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound.

SMILES: COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC

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

InChI: InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)

Molecular Properties:
- Polar Surface Area: 89.0 Ų
- LogP: 4.1