ChemSpider 2D Image | neratinib | C30H29ClN6O3


  • Molecular FormulaC30H29ClN6O3
  • Average mass557.043 Da
  • Monoisotopic mass556.198975 Da
  • ChemSpider ID8091392
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2E)-N-(4-{[3-Chlor-4-(2-pyridinylmethoxy)phenyl]amino}-3-cyan-7-ethoxy-6-chinolinyl)-4-(dimethylamino)-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-(4-{[3-Chloro-4-(2-pyridinylméthoxy)phényl]amino}-3-cyano-7-éthoxy-6-quinoléinyl)-4-(diméthylamino)-2-buténamide [French] [ACD/IUPAC Name]
(2E)-N-(4-{[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino}-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide [ACD/IUPAC Name]
2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)- [ACD/Index Name]
698387-09-6 [RN]
HKI 272

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

HKI-272 [DBID]
  • Miscellaneous
    • Chemical Class:

      A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an et hoxy group at the 7-position. ChEBI CHEBI:61397
    • Bio Activity:

      EGFR MedChem Express HY-32721
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-32721

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.6±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 29.57
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 356.60
ACD/KOC (pH 7.4): 1591.14
Polar Surface Area: 112 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

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