Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65876
Common Name:	BKM120
Systematic Name:	5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
Synonyms:	BKM 120; NVP-BKM120 [PubChem Synonyms]
Exact Mass:	410.1678 (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:	C18H21F3N6O2
InChIKey:	CWHUFRVAEUJCEF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyridinylpyrimidines [C0000342]
SMILES:	C1COCCN1c1cc(c2cnc(cc2C(F)(F)F)N)nc(n1)N1CCOCC1
Studies:	-

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PubChem CID:	16654980
CHEBI ID:	71954
HMDB ID:	HMDB0247677

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