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Tofacitinib (CP-690550)

CAT: 1568-C17069-01Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C17069-01Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
477600-75-2
Synonyms
CP-690550, Tasocitinib
SKU
C17069-50mg
Target
JAK
Applications
Angiogenesis
Smiles
CC1CCN (CC1N (C) C2=NC=NC3=C2C=CN3) C (=O) CC#N
Molecular Formula
C16H20N6O
Additionnal Information
Tofacitinib is a novel inhibitor of JAK3 with IC50 of 1 nM in cell-free assays, 20- to 100-fold less potent against JAK2 and JAK1. Tofacitinib inhibits the expression of antiapoptotic BCL-A1 and BCL-XL in human plasmacytoid dendritic cells (PDC) and induced PDC apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

Tofacitinib

Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine, a N-acylpiperidine and a tertiary amino compound.

CAS Number477600-75-2
PubChem CID9926791
IUPAC Name3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular FormulaC16H20N6O
Molecular Weight312.37
XLogP1.5
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity488
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
Chemical Structure
2D Structure
2D structure of Tofacitinib
CAS: 477600-75-2
CID: 9926791
Formula: C16H20N6O
MW: 312.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.37
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass312.16985928
Monoisotopic Mass312.16985928
Topological Polar Surface Area88.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
S2789-50mgTofacitinib (CP-690550)
A4138-10Tofacitinib (CP-690550,Tasocitinib)
A4135-5.1Tofacitinib (CP-690550) Citrate
MBS384554-01CP-690550 (Tofacitinib citrate)
A10241-200CP-690550 (Tofacitinib citrate) 200mg
A10241-5CP-690550 (Tofacitinib citrate) 5mg
290636-01Tofacitinib Citrate (CP-690550 Citrate)
MBS6025278-01CP-690550 Citrate (Tofacitinib Citrate)
A10241-500CP-690550 (Tofacitinib citrate) 500mg
007094CP-690550 Citrate (Tofacitinib Citrate) discontinued. See 290636

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