(3S,4S)-Tofacitinib - ≥96% , CAS No.1092578-47-6

CAS: 1092578-47-6 Cat. No.: T127245 Formula: C₁₆H₂₀N₆O Peso molecolare: 312.37 PubChem CID: 20111936

GRADE & PURITY ≥96%

Synonyms

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S,4S)- | 3-[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile | NCGC00348153-01 | racemic-Tasocitinib |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Tofacitinib is a novel inhibitor of JAK3 with IC50 of 1 nM, 20- to 100-fold less potent against JAK2 and JAK1.

Specifications

Sinonimi

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S,4S)- | 3-[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile | NCGC00348153-01 | racemic-Tasocitinib |

Specifiche e purezza

≥96%

Meccanismi biochimici e fisiologici

Tasocitinib also known as CP690550 is an JAK kinase inhibitor. An IC50 estimated at 0.2 μM for PV patient progenitor cells.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Purezza

≥96%

Nomi e identificatori

Pubchem Sid

488199775

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199775

Sorrisi canonici

CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N

IUPAC Name

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

InChIKey

UJLAWZDWDVHWOW-WCQYABFASA-N

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+/m0/s1

Isomeri SMILES

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

PubChem CID

20111936

Peso molecolare

312.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Aminopiperidines Imidolactams Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-piperidine - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CAMK4 Tbio CaM kinase IV (2116 Activities)

Discover Target: CAMK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK16 Tchem Serine/threonine-protein kinase 16 (910 Activities)

Discover Target: STK16

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO 100 mg/mL Ethanol 100 mg/mL
• Peso molecolare: 312.370 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 312.17 Da
• Monoisotopic Mass: 312.17 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1092578-47-6, the molecular formula is C16H20N6O, and the molecular weight is 312.37 g/mol. InChIKey UJLAWZDWDVHWOW-WCQYABFASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.