ChemSpider 2D Image | (3S,5R)-5-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}-3-pyrrolidinyl dimethylcarbamate | C28H25ClFN5O3S

(3S,5R)-5-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}-3-pyrrolidinyl dimethylcarbamate

  • Molecular FormulaC28H25ClFN5O3S
  • Average mass566.046 Da
  • Monoisotopic mass565.135071 Da
  • ChemSpider ID23344665

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5R)-5-{[4-({3-Chlor-4-[(3-fluorbenzyl)oxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethinyl}-3-pyrrolidinyl-dimethylcarbamat [German] [ACD/IUPAC Name]
(3S,5R)-5-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}-3-pyrrolidinyl dimethylcarbamate [ACD/IUPAC Name]
Diméthylcarbamate de (3S,5R)-5-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phényl}amino)thiéno[3,2-d]pyrimidin-6-yl]éthynyl}-3-pyrrolidinyle [French] [ACD/IUPAC Name]
(3S,5R)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)thieno[3,2-d]pyrimidin-6-yl)ethynyl)pyrrolidin-3-yl dimethylcarbamate
(3S,5R)-5-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl dimethylcarbamate
carbamic acid, N,N-dimethyl-, (3S,5R)-5-[2-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-3-pyrrolidinyl ester [ACD/Index Name]
GSK238063A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466412/
pyrrolidinyl-acetylenic thieno[3,2-d]pyrimidine, 15

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

Density: 1.4±0.1 g/cm3
Boiling Point: 724.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 391.8±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 849.62
ACD/KOC (pH 5.5): 1953.93
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12275.52
ACD/KOC (pH 7.4): 28230.77
Polar Surface Area: 117 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 391.4±5.0 cm3

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