Found 1 result

Search term: COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-isobutyl-2(1H)-phthalazinyl]-2-propen-1-one | C28H32N6O3

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

  • Molecular FormulaC28H32N6O3
  • Average mass500.592 Da
  • Monoisotopic mass500.253601 Da
  • ChemSpider ID35035509

  • 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-[(1S)-1-isobutyl-2(1H)-phtalazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-isobutyl-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-isobutyl-2(1H)-phthalazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3-Dimethoxyphenyl}-1-[(1s)-1-(2-Methylpropyl)phthalazin-2(1h)-Yl]prop-2-En-1-One
2-Propen-1-one, 3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(2-methylpropyl)-2(1H)-phthalazinyl]-, (2E)- [ACD/Index Name]
(2e)-3-{5-[(2,4-Diaminopyrimidin-5-Yl)methyl]-2,3-Dimethoxyphenyl}-1-[(1s)-1-(2-Methylprop-1-En-1-Yl)phthalazin-2(1h)-Yl]prop-2-En-1-One
53J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 387.1±35.7 °C
Index of Refraction: 1.636
Molar Refractivity: 141.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 45.55
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 101.75
ACD/KOC (pH 7.4): 876.39
Polar Surface Area: 129 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 393.9±7.0 cm3

Click to predict properties on the Chemicalize site


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