neratinib

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 122
Total Number of Articles : 241
PubChem 9915743
Molecular Formula

C30H29ClN6O3

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C

InChI

InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+

synonyms
  • Neratinib
  • 698387-09-6
  • HKI-272
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Properties
Property Value
MW 557.0 g/mol
HBD 2
HBA 8
Rotatable Bond Count 11
Exact Mass 556.1989665 g/mol
Monoisotopic Mass 556.1989665 g/mol
Heavy Atom Count 40
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 881
xlogp 4.9
Topological Polar Surface Area 112