Found 1 result

Search term: Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-{[5-Fluoro-4-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-4-methyl-1H-pyrrol-1-yl)-2-pyrimidinyl]amino}-2,6-dimethylphenyl methanesulfonate | C23H28FN5O4S

4-{[5-Fluoro-4-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-4-methyl-1H-pyrrol-1-yl)-2-pyrimidinyl]amino}-2,6-dimethylphenyl methanesulfonate

  • Molecular FormulaC23H28FN5O4S
  • Average mass489.563 Da
  • Monoisotopic mass489.184601 Da
  • ChemSpider ID59051722

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Pyrrolidinol, 1-[[1-[2-[[3,5-dimethyl-4-[(methylsulfonyl)oxy]phenyl]amino]-5-fluoro-4-pyrimidinyl]-4-methyl-1H-pyrrol-3-yl]methyl]-, (3R)- [ACD/Index Name]
4-{[5-Fluor-4-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-4-methyl-1H-pyrrol-1-yl)-2-pyrimidinyl]amino}-2,6-dimethylphenyl-methansulfonat [German] [ACD/IUPAC Name]
4-{[5-Fluoro-4-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-4-methyl-1H-pyrrol-1-yl)-2-pyrimidinyl]amino}-2,6-dimethylphenyl methanesulfonate [ACD/IUPAC Name]
4-{[5-Fluoro-4-(3-{[(3r)-3-Hydroxypyrrolidin-1-Yl]methyl}-4-Methyl-1h-Pyrrol-1-Yl)pyrimidin-2-Yl]amino}-2,6-Dimethylphenyl Methanesulfonate
Méthanesulfonate de 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]méthyl}-4-méthyl-1H-pyrrol-1-yl)-2-pyrimidinyl]amino}-2,6-diméthylphényle [French] [ACD/IUPAC Name]
X3G

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 373.9±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 118 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 347.6±7.0 cm3

Click to predict properties on the Chemicalize site


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