ChemSpider 2D Image | tirabrutinib | C25H22N6O3

tirabrutinib

  • Molecular FormulaC25H22N6O3
  • Average mass454.481 Da
  • Monoisotopic mass454.175354 Da
  • ChemSpider ID58171734
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1351636-18-4 [RN]
6-Amino-9-[(3R)-1-(2-butynoyl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-on [German] [ACD/IUPAC Name]
6-Amino-9-[(3R)-1-(2-butynoyl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one [ACD/IUPAC Name]
6-Amino-9-[(3R)-1-(2-butynoyl)-3-pyrrolidinyl]-7-(4-phénoxyphényl)-7,9-dihydro-8H-purin-8-one [French] [ACD/IUPAC Name]
8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)- [ACD/Index Name]
tirabrutinib [INN]
tirabrutinib [Spanish] [INN]
tirabrutinib [French] [INN]
tirabrutinibum [Latin] [INN]
UNII:LXG44NDL2T
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 672.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.2±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.47
ACD/KOC (pH 5.5): 542.87
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.57
ACD/KOC (pH 7.4): 544.03
Polar Surface Area: 105 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 321.6±3.0 cm3

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