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Search term: CCc1[nH]c2nc(Sc3cncnc3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (1R,5S,6s)-3-[5-Chloro-6-ethyl-2-(5-pyrimidinylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine | C17H18ClN7S

(1R,5S,6s)-3-[5-Chloro-6-ethyl-2-(5-pyrimidinylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

  • Molecular FormulaC17H18ClN7S
  • Average mass387.890 Da
  • Monoisotopic mass387.103302 Da
  • ChemSpider ID35034388

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,5S,6s)-3-[5-Chlor-6-ethyl-2-(5-pyrimidinylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amin [German] [ACD/IUPAC Name]
(1R,5S,6s)-3-[5-Chloro-6-ethyl-2-(5-pyrimidinylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine [ACD/IUPAC Name]
(1R,5S,6s)-3-[5-Chloro-6-éthyl-2-(5-pyrimidinylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine [French] [ACD/IUPAC Name]
(1r,5s,6s)-3-[5-Chloro-6-Ethyl-2-(Pyrimidin-5-Ylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]-3-Azabicyclo[3.1.0]hexan-6-Amine
3-Azabicyclo[3.1.0]hexan-6-amine, 3-[5-chloro-6-ethyl-2-(5-pyrimidinylthio)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-, (1R,5S)- [ACD/Index Name]
SUY

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.769
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 80.73
Polar Surface Area: 122 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 100.3±5.0 dyne/cm
Molar Volume: 247.5±5.0 cm3

Click to predict properties on the Chemicalize site


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