Afatinib
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular Identity
Afatinib
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID: 10184653
Afatinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a secondary carboxamide, a member of furans, an aromatic ether, an organofluorine compound, a member of quinazolines, a tertiary amino compound, an enamide and a member of monochlorobenzenes.
2D Structure
Properties
C24H25ClFN5O3
Molecular Formula
485.90
Molecular Weight
g/mol
485.1630
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
88.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
702
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Afatinib850140-72-6BIBW2992TomtovokBIBW 2992BIBW-2992afatinibumNSC-75069141UD74L59M(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamideCHEBI:61390DTXSID20893451(2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-
Data from PubChem (NCBI)
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