Molecule ID: 16722149

IUPAC Name: 6-amino-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]hexanamide

Description: The molecule is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. It is an aminoquinoline, a monocarboxylic acid amide, a nitrile, an organofluorine compound and an organochlorine compound. It derives from a pelitinib.

SMILES: CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)CCCCCN

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

InChI: InChI=1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 4.3