EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176764 - (3r,4s)-Tofacitinib

ChEBI IDCHEBI:176764
ChEBI Name(3r,4s)-Tofacitinib
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H20N6O
Net Charge0
Average Mass312.377
Monoisotopic Mass312.16986
SMILESC[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2nccc12
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m0/s1
InChIKeyUJLAWZDWDVHWOW-AAEUAGOBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
ChEBI Ontology
Outgoing Relation(s)
(3r,4s)-Tofacitinib (CHEBI:176764) is a N-acylpiperidine (CHEBI:48591)
IUPAC Name 
3-[(3R,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Manual XrefsDatabases
LSM-45505LINCS
24691638ChemSpider
Registry NumbersSources
CAS:1092578-46-5ChemIDplus