ChemSpider 2D Image | (6aR,9aS)-3-Anilino-2-[4-(6-fluoro-2-pyridinyl)benzyl]-5-methyl-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one | C29H26FN7O

(6aR,9aS)-3-Anilino-2-[4-(6-fluoro-2-pyridinyl)benzyl]-5-methyl-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one

  • Molecular FormulaC29H26FN7O
  • Average mass507.561 Da
  • Monoisotopic mass507.218292 Da
  • ChemSpider ID35308202

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
(6aR,9aS)-3-Anilino-2-[4-(6-fluor-2-pyridinyl)benzyl]-5-methyl-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-on [German] [ACD/IUPAC Name]
(6aR,9aS)-3-Anilino-2-[4-(6-fluoro-2-pyridinyl)benzyl]-5-methyl-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one [ACD/IUPAC Name]
(6aR,9aS)-3-Anilino-2-[4-(6-fluoro-2-pyridinyl)benzyl]-5-méthyl-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one [French] [ACD/IUPAC Name]
Cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one, 2-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-, (6aR,9aS)- [ACD/Index Name]
(3-(2-Hydroxyethyl)phenyl)boronic acid
(6aR,9aS)-2-(4-(6-fluoropyridin-2-yl)benzyl)-5-methyl-3-(phenylamino)-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
1160521-50-5 [RN]
ITI 214 free base
ITI-214
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ITI-214 (free base) is a picomolar PDE1 inhibitor with excellent selectivity against other PDE family members and against a panel of enzymes, receptors, transporters, and ion channels, exhibits potent PDE1 inhibitory activity (Ki = 58 pM).; IC50 value: 58 pM (Ki); Target: PDE1; in vitro: ITI-214 exhibits picomolar inhibitory potency for PDE1, demonstrates excellent selectivity against all other PDE families. MedChem Express HY-12501
      Metabolic Enzyme/Protease; MedChem Express HY-12501
      Others MedChem Express HY-12501
      PDE MedChem Express HY-12501
      PDE1-IN-1 is a potent PDE1 inhibitor; neuroprotective agent. MedChem Express

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.3±35.7 °C
Index of Refraction: 1.754
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.02
ACD/KOC (pH 5.5): 1722.31
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.15
ACD/KOC (pH 7.4): 1723.31
Polar Surface Area: 79 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 349.7±7.0 cm3

Click to predict properties on the Chemicalize site


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