Molecule ID: 11488320

IUPAC Name: 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide

Description: The molecule is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of piperidines, a member of monofluorobenzenes, a member of monochlorobenzenes, an aromatic ether, a secondary amino compound and a tertiary amino compound.

SMILES: CN=C(O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1

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

InChI: InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

Molecular Properties:
- Polar Surface Area: 88.6 Ų
- LogP: 4.0