Molecule ID: 5328940

IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Description: The molecule is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile, a N-methylpiperazine, an aromatic ether, a tertiary amino compound, an aminoquinoline and a dichlorobenzene.

SMILES: COc1cc(N=c2c(C#N)c[nH]c3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl

SELFIES: [C][O][C][=C][C][Branch2][Ring2][O][N][=C][C][Branch1][Ring1][C][#N][=C][NH1][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl]

InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

Molecular Properties:
- Polar Surface Area: 82.9 Ų
- LogP: 5.4