ChemSpider 2D Image | {(2S)-1-Acryloyl-4-[7-(3-hydroxy-1-naphthyl)-2-{[(2S)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-piperazinyl}acetonitrile | C32H37N7O3

{(2S)-1-Acryloyl-4-[7-(3-hydroxy-1-naphthyl)-2-{[(2S)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-piperazinyl}acetonitrile

  • Molecular FormulaC32H37N7O3
  • Average mass567.681 Da
  • Monoisotopic mass567.295776 Da
  • ChemSpider ID71117535

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(2S)-1-Acryloyl-4-[7-(3-hydroxy-1-naphthyl)-2-{[(2S)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-piperazinyl}acetonitril [German] [ACD/IUPAC Name]
{(2S)-1-Acryloyl-4-[7-(3-hydroxy-1-naphthyl)-2-{[(2S)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-piperazinyl}acetonitrile [ACD/IUPAC Name]
{(2S)-1-Acryloyl-4-[7-(3-hydroxy-1-naphtyl)-2-{[(2S)-1-méthyl-2-pyrrolidinyl]méthoxy}-5,6,7,8-tétrahydropyrido[3,4-d]pyrimidin-4-yl]-2-pipérazinyl}acétonitrile [French] [ACD/IUPAC Name]
2-Piperazineacetonitrile, 1-(1-oxo-2-propen-1-yl)-4-[5,6,7,8-tetrahydro-7-(3-hydroxy-1-naphthalenyl)-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-, (2S)- [ACD/Index Name]
2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
2206735-61-5 [RN]
KRas G12C inhibitor 2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 889.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 491.5±37.1 °C
Index of Refraction: 1.636
Molar Refractivity: 160.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.75
Polar Surface Area: 109 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 447.4±3.0 cm3

Click to predict properties on the Chemicalize site


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