Deuruxolitinib
(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
Molecular Identity
Deuruxolitinib
(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID: 72704611
2D Structure
Properties
C17H18N6
Molecular Formula
314.41
Molecular Weight
g/mol
314.2095
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
83.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
453
Complexity
SMILES
Canonical SMILES
SMILES: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3Isomeric SMILES
SMILES: [2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H]Synonyms(20)
DeuruxolitinibD8-ruxolitinibCTP-543Deuruxolitinib [USAN]0CA0VSF91YUNII-0CA0VSF91YC-21543(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrileDeuruxolitinib (USAN)DEURUXOLITINIB [INN]CTP543(3R)-3-(2,2,3,3,4,4,5,5-D8)CYCLOPENTYL-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL)PROPANENITRILE1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-(CYCLOPENTYL-2,2,3,3,4,4,5,5-D8)-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrileRefChem:132344
Data from PubChem (NCBI)
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