ChemSpider 2D Image | DP-987 | C24H25Cl2N5O3

DP-987

  • Molecular FormulaC24H25Cl2N5O3
  • Average mass502.393 Da
  • Monoisotopic mass501.133453 Da
  • ChemSpider ID10028674

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-6-[5-{[(2,3-Dichlorophenyl)carbamoyl]amino}-3-(2-methyl-2-propanyl)-1H-pyrazol-1-yl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
(3S)-6-[5-{[(2,3-Dichlorphenyl)carbamoyl]amino}-3-(2-methyl-2-propanyl)-1H-pyrazol-1-yl]-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 6-[5-[[[(2,3-dichlorophenyl)amino]carbonyl]amino]-3-(1,1-dimethylethyl)-1H-pyrazol-1-yl]-1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]
Acide (3S)-6-[5-{[(2,3-dichlorophényl)carbamoyl]amino}-3-(2-méthyl-2-propanyl)-1H-pyrazol-1-yl]-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
DP-987
(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(S)-6-(3-(tert-butyl)-5-(3-(2,3-dichlorophenyl)ureido)-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
897369-18-5 [RN]
9DP
BCR-ABL-IN-2
  • Miscellaneous

    • Chemical Class:

      A member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-<ital>tert</ital>-butyl-1-[(3<stereo>S</stereo>)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1<element>H</el ement>-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. ChEBI CHEBI:62173
      A member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. ChEBI CHEBI:62173

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 130.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 43.04
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 37.38
Polar Surface Area: 108 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 347.3±7.0 cm3

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