ChemSpider 2D Image | Umbralisib | C31H24F3N5O3

Umbralisib

  • Molecular FormulaC31H24F3N5O3
  • Average mass571.549 Da
  • Monoisotopic mass571.183105 Da
  • ChemSpider ID34979945
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

10350
1532533-67-7 [RN]
2-{(1S)-1-[4-Amino-3-(3-fluor-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-6-fluor-3-(3-fluorphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-{(1S)-1-[4-Amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-{(1S)-1-[4-Amino-3-(3-fluoro-4-isopropoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]éthyl}-6-fluoro-3-(3-fluorophényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[(1S)-1-[4-amino-3-[3-fluoro-4-(1-methylethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)- [ACD/Index Name]
RP5264
umbralisib [Italian] [INN]
umbralisib [Spanish] [INN]
Umbralisib [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38073MQB2A [DBID]
RP-5264 [DBID]
TGR-1202 base [DBID]
UNII:38073MQB2A [DBID]
UNII-38073MQB2A [DBID]
TGR-1202 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      PI3K MedChem Express HY-12279
      PI3K/Akt/mTOR MedChem Express HY-12279
      PI3K/Akt/mTOR; MedChem Express HY-12279
      TGR-1202 is an orally available, next generation PI3Kdelta inhibitor, inhibits PI3K? activity in enzyme and cell based assays with IC50 and EC50 values of 22.2 and 24.3 nM respectively.; IC50 value: 22.2 nM; Target: PI3Kdelta; in vitro: TGR-1202 displays a high degree of selectivity over the alpha (>1000 fold), beta (>30-50 fold), and gamma (>15-50 fold) isoforms. MedChem Express HY-12279

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4043.80
ACD/KOC (pH 5.5): 13156.74
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4181.45
ACD/KOC (pH 7.4): 13604.61
Polar Surface Area: 105 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 397.6±7.0 cm3

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