Molecule record

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

C₁₆H₂₀N₆O

312.38 g/mol

Loading structure

Molecular properties

Formula: C₁₆H₂₀N₆O
Molar mass: 312.38 g·mol⁻¹
Exact mass: 312.1698 Da
: 10
PubChem CID: 9926791

Functional groups

Alkane / alkyl carbon

Amide

Aromatic ring

Nitrile

Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

1259404-17-5
3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-
477600-75-2
4oti
689-145-4
87LA6FU830
CHEBI:71200

Show all 24 synonyms

CP-690
CP-690-550
CP-690550
CP-690550 FREE BASE
CP690550
Cp-690 free base
DTXCID00119762
DTXSID90197271
JAK inhibitors: tofacitinib
L04AA29
RefChem:6313
Tasocitinib
Tofacitinib
Tofacitinib (CP-690550,Tasocitinib)
rac-Tofacitinib
tofacitinibum

Structure identifiers

Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
Isomeric SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChI: InChI=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+/m1/s1
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
PubChem CID: 9926791

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record