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CHEBI:186721 - CAY10626

ChEBI IDCHEBI:186721
ChEBI NameCAY10626
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H35F3N8O3
Net Charge0
Average Mass624.668
Monoisotopic Mass624.27842
SMILESCN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)
InChIKeyGMASZVAHNYVURN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
CAY10626 (CHEBI:186721) is a ureas (CHEBI:47857)
IUPAC Name 
N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-morpholin-4-yl-7-(2,2,2-triluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
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24670864ChemSpider