ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phthalazinyl]-2-propen-1-one | C32H33N9O4

(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phthalazinyl]-2-propen-1-one

  • Molecular FormulaC32H33N9O4
  • Average mass607.662 Da
  • Monoisotopic mass607.265564 Da
  • ChemSpider ID26384516

  • 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

(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)méthyl]-2,3-diméthoxyphényl}-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phtalazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phthalazinyl]-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1R)-1-[2-(4-morpholinyl)-5-pyrimidinyl]-2(1H)-phthalazinyl]-, (2E)- [ACD/Index 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: 873.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.0±3.0 kJ/mol
Flash Point: 482.2±37.1 °C
Index of Refraction: 1.703
Molar Refractivity: 166.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 15.65
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 24.85
ACD/KOC (pH 7.4): 319.23
Polar Surface Area: 167 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 429.2±7.0 cm3

Click to predict properties on the Chemicalize site


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