ChemSpider 2D Image | Oclacitinib | C15H23N5O2S


  • Molecular FormulaC15H23N5O2S
  • Average mass337.440 Da
  • Monoisotopic mass337.157257 Da
  • ChemSpider ID28528036
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1208319-26-9 [RN]
Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, trans- [ACD/Index Name]
N-Methyl-1-{trans-4-[methyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methanesulfonamide [ACD/IUPAC Name]
N-Méthyl-1-{trans-4-[méthyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-Methyl-1-{trans-4-[methyl(1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methansulfonamid [German] [ACD/IUPAC Name]
N-Methyl-1-{trans-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methanesulfonamide [ACD/IUPAC Name]
N-Méthyl-1-{trans-4-[méthyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}méthanesulfonamide [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9469 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Oclacitinib(PF03394197) is a potent and selective JAKs inhibitor with IC50 of 10-99 nM; not inhibit a panel of 38 non-JAK kinasesC=C1CC[C@@]([C@]2([H])[C@@H](O)C[C@@]34C)([H])[C@]3([H])C[C@]5([H])[C@@ ]4(C(CO)=O)OC(CCC)O5 MedChem Express

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 35.69
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 249.26
Polar Surface Area: 99 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 256.2±3.0 cm3

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