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Chemical structure of HKI 357

GC14259

HKI 357

Also known as (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

irreversible inhibitor of ErbB2 (HER2) and EGFR

ChemicalCAS848133-17-5MW574.05FormulaC31H29ClFN5O3
CAS number
848133-17-5
Molecular weight
574.05
Formula
C31H29ClFN5O3
Solubility
DMSO： 100 mM,Ethanol： 25 mM
InChIKey
NERXPXBELDBEPZ-RMKNXTFCSA-N
Catalogue number
GC14259
Brand
GLPBIO
Computed properties PubChem CID 11238512 · XLogP 6 · TPSA 99.5 Ų · H-bond donors 2
XLogP
6
TPSA
99.5 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
11
Heavy atoms
41

SMILES CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)/C=C/CN(C)C

Computed descriptors from PubChem (CID 11238512), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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