chempirical

Pelitinib

C24H23ClFN5O2CAS 257933-82-7467.93 g/mol

Open in Covalent MOL file
OHNNNFClNHON
AlkeneAryl halideEtherNitrileTertiary amine

Properties

Molecular formula
C24H23ClFN5O2
Molar mass
467.93 g/mol
Exact mass
467.1524 Da
logP
5.17Crippen estimate
Polar surface area
97.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
257933-82-7
SMILES
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
InChIKey
WVUNYSQLFKLYNI-AATRIKPKSA-N
InChI
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

Weigh it out

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

Names and synonyms

4 names
  • 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-
  • (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
  • EKB 569
  • WAY-EKB 569

Work with Pelitinib

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

Neratinib698387-09-674 % similar 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile848139-78-647 % similar N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide439081-18-242 % similar Afatinib850140-72-642 % similar Bosutinib380843-75-439 % similar Bosutinib monohydrate918639-08-438 % similar Dacomitinib1110813-31-436 % similar N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide848133-76-634 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook