Tofacitinib
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular Identity
Tofacitinib
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID: 9926791
Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine, a N-acylpiperidine and a tertiary amino compound.
2D Structure
Properties
C16H20N6O
Molecular Formula
312.37
Molecular Weight
g/mol
312.1699
Exact Mass
Da
1.5
XLogP
Drug-like (Lipinski: < 5)
88.9
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
488
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Tofacitinib477600-75-2Tasocitinib3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrileCP-690550CP 690550Cp-690 free basetofacitinibum3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrileCP69055087LA6FU830CP-690550 FREE BASECP-690,550 FREE BASECP690,550CP-690-550
Data from PubChem (NCBI)
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