Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61624
Common Name:	Afatinib
Systematic Name:	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Synonyms:	BIBW 2992 [PubChem Synonyms]
Exact Mass:	485.1630 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C24H25ClFN5O3
InChIKey:	ULXXDDBFHOBEHA-CWDCEQMOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinazolinamines [C0002314]
SMILES:	CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(c(c1)Cl)F
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10184653
CHEBI ID:	61390
EPA CompTox DB:	DTXCID801332721

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	417.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.68 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	5.53
Molar Refractivity:	132.39
Fraction sp3 Carbons:	0.29
sp3 Carbons:	7

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y