ChemSpider 2D Image | Methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxy-1-propen-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | C21H21N5O3

Methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxy-1-propen-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate

  • Molecular FormulaC21H21N5O3
  • Average mass391.423 Da
  • Monoisotopic mass391.164429 Da
  • ChemSpider ID35033360

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-{4-Amino-7-[(1E)-3-hydroxy-1-propén-1-yl]-5-(4-méthylphényl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate de méthyle [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-6-propanoic acid, 4-amino-α-cyano-7-[(1E)-3-hydroxy-1-propen-1-yl]-5-(4-methylphenyl)-, methyl ester, (αS)- [ACD/Index Name]
Methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxy-1-propen-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate [ACD/IUPAC Name]
Methyl (2s)-3-{4-Amino-7-[(1e)-3-Hydroxyprop-1-En-1-Yl]-5-(4-Methylphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-6-Yl}-2-Cyanopropanoate
Methyl-(2S)-3-{4-amino-7-[(1E)-3-hydroxy-1-propen-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanpropanoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 127 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 298.0±7.0 cm3

Click to predict properties on the Chemicalize site


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