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CHEBI:144672 - PF-956980

ChEBI IDCHEBI:144672
ChEBI NamePF-956980
Stars
DefinitionA pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe.
Last Modified29 August 2019
Submitteralison.axtman
DownloadsMolfile
FormulaC18H26N6O
Net Charge0
Average Mass342.447
Monoisotopic Mass342.21681
SMILESC[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2nccc12
InChIInChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKeyRONMOMUOZGIDET-HIFRSBDPSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
ChEBI Ontology
Outgoing Relation(s)
PF-956980 (CHEBI:144672) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
PF-956980 (CHEBI:144672) is a N-acylpiperidine (CHEBI:48591)
PF-956980 (CHEBI:144672) is a N-acylpyrrolidine (CHEBI:46766)
PF-956980 (CHEBI:144672) is a pyrrolopyrimidine (CHEBI:38670)
PF-956980 (CHEBI:144672) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
Synonyms  Source
PF 956980ChEBI
PF-956980ChEBI
PF956980ChEBI
PFE-PKIS 8ChEBI
Manual XrefsDatabases
5TQ6PDB
7GVPDBeChem
Registry NumbersSources
CAS:1262832-74-5ChEBI
Citations