ChemSpider 2D Image | (3E)-N-[(1S)-2-(Dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide | C25H28N8OS

(3E)-N-[(1S)-2-(Dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide

  • Molecular FormulaC25H28N8OS
  • Average mass488.608 Da
  • Monoisotopic mass488.210663 Da
  • ChemSpider ID25060887
  • 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

(3E)-N-[(1S)-2-(Dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazol-5(3H)-carboxamid [German] [ACD/IUPAC Name]
(3E)-N-[(1S)-2-(Dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide [ACD/IUPAC Name]
(3E)-N-[(1S)-2-(Diméthylamino)-1-phényléthyl]-6,6-diméthyl-3-[(2-méthylthiéno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide, N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4,6-dihydro-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-, (3E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 139.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 4.93
ACD/KOC (pH 5.5): 21.27
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 254.04
ACD/KOC (pH 7.4): 1094.90
Polar Surface Area: 127 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 354.6±7.0 cm3

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