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Search term: LXFJUSIWCMBIBJ-XTUVKROYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,2R,3R,5R)-3-(Hydroxymethyl)-5-({2-[(2-isopropoxy-4-pyridinyl)amino]-5-(2-quinolinyl)-4-pyrimidinyl}amino)-1,2-cyclopentanediol | C27H30N6O4

(1S,2R,3R,5R)-3-(Hydroxymethyl)-5-({2-[(2-isopropoxy-4-pyridinyl)amino]-5-(2-quinolinyl)-4-pyrimidinyl}amino)-1,2-cyclopentanediol

  • Molecular FormulaC27H30N6O4
  • Average mass502.565 Da
  • Monoisotopic mass502.232849 Da
  • ChemSpider ID59003452

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,5R)-3-({5-(2-Chinolinyl)-2-[(2-isopropoxy-4-pyridinyl)amino]-4-pyrimidinyl}amino)-5-(hydroxymethyl)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
(1S,2R,3R,5R)-3-(Hydroxyméthyl)-5-({2-[(2-isopropoxy-4-pyridinyl)amino]-5-(2-quinoléinyl)-4-pyrimidinyl}amino)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
(1S,2R,3R,5R)-3-(Hydroxymethyl)-5-({2-[(2-isopropoxy-4-pyridinyl)amino]-5-(2-quinolinyl)-4-pyrimidinyl}amino)-1,2-cyclopentanediol [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-(hydroxymethyl)-5-[[2-[[2-(1-methylethoxy)-4-pyridinyl]amino]-5-(2-quinolinyl)-4-pyrimidinyl]amino]-, (1S,2R,3R,5R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 771.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.5±35.7 °C
Index of Refraction: 1.712
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 11.48
ACD/KOC (pH 5.5): 181.77
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.86
ACD/KOC (pH 7.4): 251.09
Polar Surface Area: 146 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 361.9±3.0 cm3

Click to predict properties on the Chemicalize site


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