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Search term: DFFHBQFOKXDZFK-INIZCTEOSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-Ethyl-3-(4-{7-[(3S)-3-ethyl-4-morpholinyl]-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)urea | C21H27N7O2

1-Ethyl-3-(4-{7-[(3S)-3-ethyl-4-morpholinyl]-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)urea

  • Molecular FormulaC21H27N7O2
  • Average mass409.485 Da
  • Monoisotopic mass409.222626 Da
  • ChemSpider ID30819143
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Ethyl-3-(4-{7-[(3S)-3-ethyl-4-morpholinyl]-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-(4-{7-[(3S)-3-ethyl-4-morpholinyl]-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)urea [ACD/IUPAC Name]
1-Éthyl-3-(4-{7-[(3S)-3-éthyl-4-morpholinyl]-1-méthyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl}phényl)urée [French] [ACD/IUPAC Name]
Urea, N-ethyl-N'-[4-[7-[(3S)-3-ethyl-4-morpholinyl]-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]- [ACD/Index Name]
10.1016/j.bmcl.2013.07.027

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 23.12
ACD/KOC (pH 5.5): 306.43
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.76
ACD/KOC (pH 7.4): 394.42
Polar Surface Area: 97 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 302.7±7.0 cm3

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