ChemSpider 2D Image | 4-[[3-Chloro-4-(1-Methylimidazol-2-Yl)sulfanyl-Phenyl]amino]-7-[3-(2-Hydroxyethyl-Methyl-Amino)propoxy]-6-Methoxy-Quinoline-3-Carbonitrile | C27H29ClN6O3S

4-[[3-Chloro-4-(1-Methylimidazol-2-Yl)sulfanyl-Phenyl]amino]-7-[3-(2-Hydroxyethyl-Methyl-Amino)propoxy]-6-Methoxy-Quinoline-3-Carbonitrile

  • Molecular FormulaC27H29ClN6O3S
  • Average mass553.076 Da
  • Monoisotopic mass552.171021 Da
  • ChemSpider ID23344692

More details:

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

3-Quinolinecarbonitrile, 4-[[3-chloro-4-[(1-methyl-1H-imidazol-2-yl)thio]phenyl]amino]-7-[3-[(2-hydroxyethyl)methylamino]propoxy]-6-methoxy- [ACD/Index Name]
4-({3-Chlor-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxy-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-({3-Chloro-4-[(1-méthyl-1H-imidazol-2-yl)sulfanyl]phényl}amino)-7-{3-[(2-hydroxyéthyl)(méthyl)amino]propoxy}-6-méthoxy-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-({3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxy-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-[[3-Chloro-4-(1-Methylimidazol-2-Yl)sulfanyl-Phenyl]amino]-7-[3-(2-Hydroxyethyl-Methyl-Amino)propoxy]-6-Methoxy-Quinoline-3-Carbonitrile
3-cyanoquinoline, 2
4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile
4-(3-chloro-4-(1-methyl-1H-imidazol-2-ylthio)phenylamino)-7-(3-((2-hydroxyethyl)(methyl)amino)propoxy)-6-methoxyquinoline-3-carbonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460164/

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

741 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 747.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.0±35.7 °C
Index of Refraction: 1.646
Molar Refractivity: 151.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 7.60
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 73.14
ACD/KOC (pH 7.4): 384.22
Polar Surface Area: 134 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 416.5±7.0 cm3

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