Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155282
Common Name:	Pemigatinib
Systematic Name:	11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one
Synonyms:	INCB054828 [PubChem Synonyms]
Exact Mass:	487.2031 (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:	C24H27F2N5O4
InChIKey:	HCDMJFOHIXMBOV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Methoxybenzenes
ClassyFire direct parent:	Dimethoxybenzenes
SMILES:	CCN1c2c(cnc3c2cc(CN2CCOCC2)[nH]3)CN(c2c(c(cc(c2F)OC)OC)F)C1=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	86705695
HMDB ID:	HMDB0304863
Drugbank ID:	DB15102
CHEMBL ID:	CHEMBL4297522

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.