EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187019 - AFN911

ChEBI IDCHEBI:187019
ChEBI NameAFN911
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H33N7O2
Net Charge0
Average Mass511.630
Monoisotopic Mass511.26957
SMILESCN1CCN(Cc2ccc(C(=O)NC3=CC(Nc4nccc(-c5cccnc5)n4)C(CO)C=C3)cc2)CC1
InChIInChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyJBSTUPHUZMAVFU-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)
AFN911 (CHEBI:187019) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name 
N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Manual XrefsDatabases
35032774ChemSpider
HMDB0013863HMDB