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Chemical structure of (3S,4R)-Tofacitinib

GC34972

(3S,4R)-Tofacitinib

Also known as 3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

(3S,4R)-Tofacitinib is an less active enantiomer of Tofacitinib

ChemicalCAS1092578-48-7MW312.37FormulaC16H20N6O
CAS number
1092578-48-7
Molecular weight
312.37
Formula
C16H20N6O
Solubility
Soluble in DMSO
InChIKey
UJLAWZDWDVHWOW-DGCLKSJQSA-N
Catalogue number
GC34972
Brand
GLPBIO
Computed properties PubChem CID 9966538 · XLogP 1.5 · TPSA 88.9 Ų · H-bond donors 1
XLogP
1.5
TPSA
88.9 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
23

SMILES C[C@@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N

Computed descriptors from PubChem (CID 9966538), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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