ChemSpider 2D Image | 2-{[(3R)-1-(Cyanoacetyl)-3-pyrrolidinyl]oxy}-5-[4-({4-[4-(3-oxetanyl)-1-piperazinyl]phenyl}amino)-1,3,5-triazin-2-yl]benzonitrile | C30H31N9O3

2-{[(3R)-1-(Cyanoacetyl)-3-pyrrolidinyl]oxy}-5-[4-({4-[4-(3-oxetanyl)-1-piperazinyl]phenyl}amino)-1,3,5-triazin-2-yl]benzonitrile

  • Molecular FormulaC30H31N9O3
  • Average mass565.626 Da
  • Monoisotopic mass565.255005 Da
  • ChemSpider ID129002848

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Pyrrolidinepropanenitrile, 3-[2-cyano-4-[4-[[4-[4-(3-oxetanyl)-1-piperazinyl]phenyl]amino]-1,3,5-triazin-2-yl]phenoxy]-β-oxo-, (3R)- [ACD/Index Name]
2-{[(3R)-1-(2-Cyanoacétyl)-3-pyrrolidinyl]oxy}-5-[4-({4-[4-(3-oxétanyl)-1-pipérazinyl]phényl}amino)-1,3,5-triazin-2-yl]benzonitrile [French] [ACD/IUPAC Name]
2-{[(3R)-1-(Cyanacetyl)-3-pyrrolidinyl]oxy}-5-[4-({4-[4-(3-oxetanyl)-1-piperazinyl]phenyl}amino)-1,3,5-triazin-2-yl]benzonitril [German] [ACD/IUPAC Name]
2-{[(3R)-1-(Cyanoacetyl)-3-pyrrolidinyl]oxy}-5-[4-({4-[4-(3-oxetanyl)-1-piperazinyl]phenyl}amino)-1,3,5-triazin-2-yl]benzonitrile [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 868.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 478.9±37.1 °C
Index of Refraction: 1.690
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 86.9±5.0 dyne/cm
Molar Volume: 396.7±5.0 cm3

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