chempirical

Neratinib

C30H29ClN6O3CAS 698387-09-6557.05 g/mol

Open in Covalent MOL file
OHNNNONClNHON
AlkeneAryl halideEtherNitrileTertiary amine

Properties

Molecular formula
C30H29ClN6O3
Molar mass
557.05 g/mol
Exact mass
556.1990 Da
logP
6.00Crippen estimate
Polar surface area
119.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
10
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
698387-09-6
SMILES
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
InChIKey
JWNPDZNEKVCWMY-VQHVLOKHSA-N
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+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-
  • (2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
  • HKI 272
  • (E)-N-[4-[3-Chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
  • (E)-N-[4-[[3-Chloro-4-((pyridin-2-yl)methoxy)phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide

Work with Neratinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pelitinib257933-82-774 % similar 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile848139-78-669 % similar Bosutinib380843-75-437 % similar Bosutinib monohydrate918639-08-436 % similar N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide848133-76-633 % similar N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide439081-18-233 % similar Afatinib850140-72-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook