Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43465
Common Name:	Lapatinib
Systematic Name:	N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	580.1347 (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:	C29H26ClFN4O4S
InChIKey:	BCFGMOOMADDAQU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinazolinamines [C0002314]
Massbank MS spectra:	View MS spectra
SMILES:	CS(=O)(=O)CCNCc1ccc(c2ccc3c(c2)c(ncn3)Nc2ccc(c(c2)Cl)OCc2cccc(c2)F)o1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	208908
CHEBI ID:	49603
HMDB ID:	HMDB0015388
Chemspider ID:	181006
EPA CompTox DB:	DTXCID5026675
Plant Metabolite Hub(Pmhub):	MS000014648

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	5
Aromatic Rings:	5
Rotatable Bonds:	11
van der Waals Molecular volume:	478.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.35 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	7.79
Molar Refractivity:	155.15
Fraction sp3 Carbons:	0.17
sp3 Carbons:	5

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