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Plodicitinib

CAT: 0013-GTR19258731-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258731-01Size:50 mg
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Description
Plodicitinib is an inhibitor of Janus tyrosine kinase 3/TEC family kinase, exhibiting anti-inflammatory properties.
CAS Number
2360992-48-7
Field of Research
Protein Biochemistry
Smiles
O (C1=C2C (=NC (NC3=CN (CC) N=C3) =N1) NC=C2) [C@H]4CN (C (C=C) =O) CC[C@H]4F
Molecular Formula
C19H22FN7O2
Molecular Weight
399.422
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Plodicitinib
CAS Number2360992-48-7
PubChem CID142755106
IUPAC Name1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
Molecular FormulaC19H22FN7O2
Molecular Weight399.4
XLogP2.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity597
SMILES
CCN1C=C(C=N1)NC2=NC3=C(C=CN3)C(=N2)O[C@H]4CN(CC[C@H]4F)C(=O)C=C
InChI
InChI=1S/C19H22FN7O2/c1-3-16(28)26-8-6-14(20)15(11-26)29-18-13-5-7-21-17(13)24-19(25-18)23-12-9-22-27(4-2)10-12/h3,5,7,9-10,14-15H,1,4,6,8,11H2,2H3,(H2,21,23,24,25)/t14-,15+/m1/s1
InChIKey
JWLPUQHGINAEID-CABCVRRESA-N
Chemical Structure
2D Structure
2D structure of Plodicitinib
CAS: 2360992-48-7
CID: 142755106
Formula: C19H22FN7O2
MW: 399.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass399.18190113
Monoisotopic Mass399.18190113
Topological Polar Surface Area101 Ų
Heavy Atom Count29
Formal Charge0
Complexity597
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
T206157-01Plodicitinib

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