ChemSpider 2D Image | PRN1008 | C36H40FN9O3

PRN1008

  • Molecular FormulaC36H40FN9O3
  • Average mass665.760 Da
  • Monoisotopic mass665.323792 Da
  • ChemSpider ID58893525

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-({(3R)-3-[4-Amino-3-(2-fluor-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-4-methyl-4-[4-(3-oxetanyl)-1-piperazinyl]-2-pentennitril [German] [ACD/IUPAC Name]
(2E)-2-({(3R)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}carbonyl)-4-methyl-4-[4-(3-oxetanyl)-1-piperazinyl]-2-pentenenitrile [ACD/IUPAC Name]
(2E)-2-({(3R)-3-[4-Amino-3-(2-fluoro-4-phénoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pipéridinyl}carbonyl)-4-méthyl-4-[4-(3-oxétanyl)-1-pipérazinyl]-2-pentènenitrile [French] [ACD/IUPAC Name]
1-Piperidinepropanenitrile, 3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-α-[2-methyl-2-[4-(3-oxetanyl)-1-piperazinyl]propylidene]-β-oxo-, (αE,3R)- [ACD/Index Name]
PRN1008
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
(R)-2-(3-(4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile
(R,E)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile
1575591-66-0 [RN]
1575596-29-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 882.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 487.5±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 183.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 48.36
ACD/KOC (pH 5.5): 405.39
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.98
ACD/KOC (pH 7.4): 1223.70
Polar Surface Area: 139 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 478.7±7.0 cm3

Click to predict properties on the Chemicalize site


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