ChemSpider 2D Image | 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol | C26H32F2N6O4S

2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

  • Molecular FormulaC26H32F2N6O4S
  • Average mass562.632 Da
  • Monoisotopic mass562.217407 Da
  • ChemSpider ID32779893

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)eth anol [ACD/IUPAC Name]
2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluorophényl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-diméthyltétrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)éth anol [French] [ACD/IUPAC Name]
2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluorphenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)etha nol [German] [ACD/IUPAC Name]
274693-26-4 [RN]
Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]tetrahydro-2,2-dimethyl-4H-cyclopenta[d]-1,3-dioxol-4-yl]oxy] - [ACD/Index Name]
[274693-26-4] [RN]
2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
2-[[(3aS,4R,6S,6aa)-4-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3
2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 759.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.0±3.0 kJ/mol
    Flash Point: 412.9±35.7 °C
    Index of Refraction: 1.715
    Molar Refractivity: 138.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 618.10
    ACD/KOC (pH 5.5): 3459.97
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.93
    ACD/KOC (pH 7.4): 3470.21
    Polar Surface Area: 142 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 353.5±7.0 cm3

    Click to predict properties on the Chemicalize site


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