Found 106 results

Search term: MF = 'C_{21}H_{28}N_{8}O_{2}S'
ChemSpider 2D Image | 2-Methyl-2-propanyl 4-[({3-[2-(methylsulfanyl)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)methyl]-1-piperidinecarboxylate | C21H28N8O2S

2-Methyl-2-propanyl 4-[({3-[2-(methylsulfanyl)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)methyl]-1-piperidinecarboxylate

  • Molecular FormulaC21H28N8O2S
  • Average mass456.564 Da
  • Monoisotopic mass456.205597 Da
  • ChemSpider ID37996602

More details:

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

1-Piperidinecarboxylic acid, 4-[[[3-[2-(methylthio)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[({3-[2-(methylsulfanyl)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)methyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[({3-[2-(methylsulfanyl)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)methyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-[({3-[2-(Méthylsulfanyl)-4-pyrimidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)méthyl]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1386398-91-9 [RN]
tert-butyl 4-((3-(2-(methylthio)pyrimidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)methyl)piperidine-1-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 691.1±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±33.7 °C
Index of Refraction: 1.654
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 151.99
ACD/KOC (pH 5.5): 1230.83
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 151.97
Polar Surface Area: 147 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 335.1±5.0 cm3

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