Found 1 result

Search term: COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)-c1cc(F)ccc1O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 4-Fluoro-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-dimethoxy-2-quinazolinyl)phenol | C23H27FN4O4


  • Molecular FormulaC23H27FN4O4
  • Average mass442.483 Da
  • Monoisotopic mass442.201630 Da
  • ChemSpider ID25058125
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Pyrrolidinemethanol, 4-[[2-(5-fluoro-2-hydroxyphenyl)-6,7-dimethoxy-4-quinazolinyl]amino]-α,α-dimethyl-, (3R,4S)- [ACD/Index Name]
4-Fluor-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-dimethoxy-2-chinazolinyl)phenol [German] [ACD/IUPAC Name]
4-Fluoro-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-dimethoxy-2-quinazolinyl)phenol [ACD/IUPAC Name]
4-Fluoro-2-(4-{[(3S,4R)-4-(2-hydroxy-2-propanyl)-3-pyrrolidinyl]amino}-6,7-diméthoxy-2-quinazolinyl)phénol [French] [ACD/IUPAC Name]
1262849-73-9 [RN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43050]
    • Safety:

      20/21/22 Novochemy [NC-43050]
      20/21/36/37/39 Novochemy [NC-43050]
      GHS07; GHS09 Novochemy [NC-43050]
      H332; H403 Novochemy [NC-43050]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43050]
      R52/1640 Novochemy [NC-43050]
      Warning Novochemy [NC-43050]
    • Bio Activity:

      CCT241533 is a potent serine/threonine checkpoint kinase (Chk2) inhibitor with IC50 of 3 nM; shows minimal cross-reactivity against a panel of kinases at 1 uM. MedChem Express
      CCT241533 is a potent serine/threonine checkpoint kinase (Chk2) inhibitor with IC50 of 3 nM; shows minimal cross-reactivity against a panel of kinases at 1 uM.; IC50 Value: 3 nM; Target: Chk2; CCT241533 bound to CHK2 in the ATP pocket. MedChem Express HY-14715
      Cell Cycle/DNA Damage MedChem Express HY-14715
      Cell Cycle/DNA Damage; MedChem Express HY-14715
      Checkpoint Kinase (Chk) MedChem Express HY-14715

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.74
Polar Surface Area: 109 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 333.4±3.0 cm3

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