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Tofacitinib metabolite-1

CAT: 0804-HY-136336-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136336-01Size:5 mg
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Description
Tofacitinib metabolite-1 is a metabolite of Tofacitinib, a JAK inhibitor. Tofacitinib metabolite-1 can be used in the pharmacokinetics and metabolism studies of tofacitinib[1][2].
CAS Number
1640971-51-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/tofacitinib-metabolite-1.html
Purity
99.59
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CN([C@H]([C@@H](CC1)C)CN1C(CC#N)=O)C2=C(CC3=O)C(N3)=NC=N2
Molecular Formula
C16H20N6O2
Molecular Weight
328.38
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Martin E Dowty, et al. The Pharmacokinetics, Metabolism, and Clearance Mechanisms of Tofacitinib, a Janus Kinase Inhibitor, in Humans. Drug Metab Dispos. 2014 Apr;42 (4) :759-73.|[2]Matthias Gehringer, et al. Novel Hinge-Binding Motifs for Janus Kinase 3 Inhibitors: A Comprehensive Structure-Activity Relationship Study on Tofacitinib Bioisosteres. ChemMedChem. 2014 Nov;9 (11) :2516-27.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tofacitinib metabolite-1
CAS Number1640971-51-2
PubChem CID67965296
IUPAC Name3-[(3R,4R)-4-methyl-3-[methyl-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular FormulaC16H20N6O2
Molecular Weight328.37
XLogP0.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity558
SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N
InChI
InChI=1S/C16H20N6O2/c1-10-4-6-22(14(24)3-5-17)8-12(10)21(2)16-11-7-13(23)20-15(11)18-9-19-16/h9-10,12H,3-4,6-8H2,1-2H3,(H,18,19,20,23)/t10-,12+/m1/s1
InChIKey
FIQMDRYZOUHVEZ-PWSUYJOCSA-N
Chemical Structure
2D Structure
2D structure of Tofacitinib metabolite-1
CAS: 1640971-51-2
CID: 67965296
Formula: C16H20N6O2
MW: 328.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.37
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass328.16477390
Monoisotopic Mass328.16477390
Topological Polar Surface Area102 Ų
Heavy Atom Count24
Formal Charge0
Complexity558
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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