CHEBI:186721 - CAY10626

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name CAY10626
ChEBI ID CHEBI:186721
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H35F3N8O3
Net Charge 0
Average Mass 624.669
Monoisotopic Mass 624.27842
InChI InChI=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)
InChIKey GMASZVAHNYVURN-UHFFFAOYSA-N
SMILES FC(F)(F)CN1C=2N=C(N=C(N3CCOCC3)C2C=C1)C4=CC=C(NC(=O)NC5=CC=C(C(=O)N(CCN(C)C)C)C=C5)C=C4
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xref Database
24670864 ChemSpider
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