ChemSpider 2D Image | [(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate | C21H25N5O4S

[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

  • Molecular FormulaC21H25N5O4S
  • Average mass443.519 Da
  • Monoisotopic mass443.162720 Da
  • ChemSpider ID28295004

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate [ACD/IUPAC Name]
[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-indén-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]méthyle [French] [ACD/IUPAC Name]
Sulfamic acid, [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester [ACD/Index Name]
[(1S,2R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
1276573-51-3 [RN]
MLN 4924
MLN4924

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 721.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.6±3.0 kJ/mol
    Flash Point: 389.9±35.7 °C
    Index of Refraction: 1.769
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 6.28
    ACD/KOC (pH 5.5): 88.70
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.85
    ACD/KOC (pH 7.4): 322.55
    Polar Surface Area: 141 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 72.3±7.0 dyne/cm
    Molar Volume: 273.6±7.0 cm3

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