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Tofacitinib

CAT: 0127-BUP13197-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13197-01Size:5 mg
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CAS Number
477600-75-2
Synonyms
Tasocitinib, CP-690550
Purity
=98%
Smiles
C[C@@H]1CCN(C[C@@H]1N(C)C1=C2C=CNC2=NC=N1)C(=O)CC#N

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
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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

Alternative Products

CatalogName
T6321-01Tofacitinib

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