ChemSpider 2D Image | 3-{4-[(5-Bromo-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl}-1-[4-(2-methoxyethoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C28H30BrN7O3

3-{4-[(5-Bromo-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl}-1-[4-(2-methoxyethoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC28H30BrN7O3
  • Average mass592.487 Da
  • Monoisotopic mass591.159363 Da
  • ChemSpider ID24808765

More details:

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

2-Benzoxazolamine, N-[4-[4-amino-1-[4-(2-methoxyethoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-bromo-7-methyl- [ACD/Index Name]
3-{4-[(5-Brom-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl}-1-[4-(2-methoxyethoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
3-{4-[(5-Bromo-7-methyl-1,3-benzoxazol-2-yl)amino]phenyl}-1-[4-(2-methoxyethoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
3-{4-[(5-Bromo-7-méthyl-1,3-benzoxazol-2-yl)amino]phényl}-1-[4-(2-méthoxyéthoxy)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Kinome_2043

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

Density: 1.6±0.1 g/cm3
Boiling Point: 760.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 413.8±35.7 °C
Index of Refraction: 1.730
Molar Refractivity: 148.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1872.15
ACD/KOC (pH 5.5): 7489.55
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2019.63
ACD/KOC (pH 7.4): 8079.52
Polar Surface Area: 126 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 372.9±7.0 cm3

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