Metabolomics Structure Database

 
MW REGNO: 56170
Common Name:Bosutinib
Systematic Name:4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Synonyms:4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile; Bosutinib; SKI 606; SKI-606 [PubChem Synonyms]
Exact Mass:
529.1647 (neutral)    Calculate m/z:
Formula:C26H29Cl2N5O3
InChIKey:UBPYILGKFZZVDX-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Aminoquinolines and derivatives [C0000053]
ClassyFire direct parent:4-aminoquinolines [C0004537]
MoNA MS spectra:View MS spectra
SMILES:CN1CCN(CCCOc2cc3c(cc2OC)c(c(C#N)cn3)Nc2cc(c(cc2Cl)Cl)OC)CC1
Studies:-

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External database links:

PubChem CID:5328940
CHEBI ID:39112
HMDB ID:HMDB0240205

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

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