ChemSpider 2D Image | (3aR,6aR)-N-{4-[(3-Ethynylphenyl)amino]-7-methoxy-6-quinazolinyl}-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide | C25H26N6O2

(3aR,6aR)-N-{4-[(3-Ethynylphenyl)amino]-7-methoxy-6-quinazolinyl}-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

  • Molecular FormulaC25H26N6O2
  • Average mass442.513 Da
  • Monoisotopic mass442.211731 Da
  • ChemSpider ID68025614
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,6aR)-N-{4-[(3-Ethinylphenyl)amino]-7-methoxy-6-chinazolinyl}-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-carboxamid [German] [ACD/IUPAC Name]
(3aR,6aR)-N-{4-[(3-Ethynylphenyl)amino]-7-methoxy-6-quinazolinyl}-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide [ACD/IUPAC Name]
(3aR,6aR)-N-{4-[(3-Éthynylphényl)amino]-7-méthoxy-6-quinazolinyl}-1-méthylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[3,4-b]pyrrole-5(1H)-carboxamide, N-[4-[(3-ethynylphenyl)amino]-7-methoxy-6-quinazolinyl]hexahydro-1-methyl-, (3aR,6aR)- [ACD/Index Name]
1353644-70-8 [RN]
Theliatinib

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.4±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 33.61
Polar Surface Area: 83 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 326.3±5.0 cm3

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