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afatinib

Properties

Image

Occurences in reactions

MNX_ID

MNXM40387

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₄H₂₅ClFN₅O₃

charge

mass

485.163

reference

chebi:61390

InChIKey

ULXXDDBFHOBEHA-CWDCEQMOSA-N

InChI

InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-1216527 reactomeM:R-ALL-1216527 reactome:R-ALL-1220577 reactomeM:R-ALL-1220577 CHEBI:61390 chebi:61390	afatinib (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide BIBW 2992 afatinibum
kegg.drug:D09724 keggD:D09724	Afatinib (USAN/INN)
CHEBI:91400 chebi:91400	N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
CHEBI:94698 chebi:94698	N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
keggD:M_D09724	secondary/obsolete/fantasy identifier