Molecule ID: 44263854

IUPAC Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydron;chloride

Description: The molecule is the hydrochloride salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It is a hydrochloride and a terminal acetylenic compound. It contains an erlotinib.

SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl

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

InChI: InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H

Molecular Properties:
- Polar Surface Area: 74.7 Ų
- LogP: nan