CAS 1092578-48-7

(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile

Description:

The chemical substance known as "(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile" with CAS number 1092578-48-7 is characterized by its complex molecular structure, which includes a piperidine ring, a pyrrolo-pyrimidine moiety, and a nitrile functional group. This compound exhibits chirality, indicated by its specific stereochemical configuration at the 3 and 4 positions, which can influence its biological activity and interaction with biological targets. The presence of the β-oxo group suggests potential reactivity and the ability to participate in various chemical reactions, such as nucleophilic attacks. Its unique structure may confer specific pharmacological properties, making it of interest in medicinal chemistry and drug development. The compound's solubility, stability, and reactivity would depend on its functional groups and overall molecular conformation, which are critical for its application in therapeutic contexts. Further studies would be necessary to elucidate its biological activity and potential therapeutic uses.

Formula: C₁₆H₂₀N₆O

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

InChI key: InChIKey=UJLAWZDWDVHWOW-DGCLKSJQSA-N

SMILES: N(C)(C1=C2C(NC=C2)=NC=N1)[C@@H]3CN(C(CC#N)=O)CC[C@H]3C

Synonyms:

• (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile
• 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3S,4R)-

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

CAS: 1092578-48-7

Formula: C₁₆H₂₀N₆O

Purity: 96%

Color and Shape: Solid

Molecular weight: 312.3696

Ref: IN-DA008T9C

Tofacitinib Impurity 24

CAS: 1092578-48-7

Formula: C₁₆H₂₀N₆O

Color and Shape: Pale Brown Solid

Molecular weight: 312.38

Ref: 4Z-T-117004

(3S,4R)-Tofacitinib

Controlled Product

CAS: 1092578-48-7

Formula: C₁₆H₂₀N₆O

Color and Shape: Neat

Molecular weight: 312.37

Ref: TR-T528010

(3S,4R)-Tofacitinib-d3

Controlled Product

CAS: 1092578-48-7

Formula: C₁₆H₁₇D₃N₆O

Color and Shape: Neat

Molecular weight: 315.39

Ref: TR-T528012

Tofacitinib Impurity B

CAS: 1092578-48-7

Formula: C₁₆H₂₀N₆O

Molecular weight: 312.38

Ref: ST-EA-CP-T23055

(3S,4R)-Tofacitinib

CAS: 1092578-48-7

(3S,4R)-Tofacitinib is a rhombic and paramagnetic compound with a Curie point of approximately 10.6°C. It is soluble in nonpolar solvents such as benzene and toluene. (3S,4R)-Tofacitinib has been shown to have magnetic properties that are dependent on the temperature and the frequency of the applied magnetic field. The paramagnetic resonance spectra were observed at 18°C and 32°C, while the paramagnetic resonance spectrum was observed at -2°C. The octahedral interactions are likely due to the presence of six different types of iron ions in the crystal structure.

Formula: C₁₆H₂₀N₆O

Purity: Min. 95%

Molecular weight: 312.37 g/mol

Ref: 3D-STB57848

(3S,4R)-Tofacitinib

CAS: 1092578-48-7

(3S,4R)-Tofacitinib is an less active enantiomer of Tofacitinib. Tofacitinib is a JAK3 inhibitor(IC50 : 1 nM).

Formula: C₁₆H₂₀N₆O

Purity: 98%

Color and Shape: Solid

Molecular weight: 312.37

Ref: TM-T13427