CAS 1187595-89-6

1-(Ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]-3-azetidineacetonitrile

Description:

1-(Ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]-3-azetidineacetonitrile, with CAS number 1187595-89-6, is a complex organic compound characterized by its multi-functional structure. It features an azetidine ring, which contributes to its potential biological activity, and incorporates a nitrile group that may influence its reactivity and solubility. The presence of an ethylsulfonyl group suggests possible polar characteristics, enhancing its solubility in polar solvents. Additionally, the compound contains a pyrrolo[2,3-d]pyrimidine moiety, which is often associated with various pharmacological properties, including potential anti-cancer and anti-inflammatory activities. The hydroxymethyl substituent may also play a role in hydrogen bonding interactions, affecting the compound's overall stability and reactivity. Overall, this compound's unique structural features suggest it may have significant applications in medicinal chemistry, particularly in the development of novel therapeutic agents. However, specific biological activity and safety profiles would require further investigation through experimental studies.

Formula: C₁₇H₁₉N₇O₃S

InChI: InChI=1S/C17H19N7O3S/c1-2-28(26,27)23-9-17(10-23,4-5-18)24-8-13(7-21-24)15-14-3-6-22(12-25)16(14)20-11-19-15/h3,6-8,11,25H,2,4,9-10,12H2,1H3

InChI key: InChIKey=NZPUQTXPUDSOEF-UHFFFAOYSA-N

SMILES: C(C#N)C1(CN(S(CC)(=O)=O)C1)N2C=C(C=N2)C3=C4C(N(CO)C=C4)=NC=N3

Synonyms:

• 1-(Ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]-3-azetidineacetonitrile
• 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]-

Baricitinib Impurity 3

CAS: 1187595-89-6

Formula: C₁₇H₁₉N₇O₃S

Molecular weight: 401.45

Ref: 4Z-B-154004

N-7-Hydroxymethyl Baricitinib

CAS: 1187595-89-6

Formula: C₁₇H₁₉N₇O₃S

Molecular weight: 401.45

Ref: ST-EA-CP-B31011

N-7-Hydroxymethyl Baricitinib

Controlled Product

CAS: 1187595-89-6

Applications 2-(1-(Ethylsulfonyl)-3-(4-(7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile is an impurity of Baricitinib (B118690), which is a JAK1 and JAK2 inhibitor and has been studied as a promising treatment for rheumatoid arthritis.
References Rodgers, J., et. al.: PCT Int. Appl. 185 pp.Patent (2009), WO 2009114512 A1 20090917;Dasari, S., et. al.: Russ. J. Org., 55, 1569 (2019);

Formula: C₁₇H₁₉N₇O₃S

Color and Shape: Neat

Molecular weight: 401.443

Ref: TR-E927985