chempirical

Canertinib

C24H25ClFN5O3CAS 267243-28-7485.94 g/mol

Open in Covalent MOL file
OHNNHFClNNONO
AlkeneAryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C24H25ClFN5O3
Molar mass
485.94 g/mol
Exact mass
485.1630 Da
logP
5.04Crippen estimate
Polar surface area
92.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
267243-28-7
SMILES
C=CC(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey
OMZCMEYTWSXEPZ-UHFFFAOYSA-N
InChI
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

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Names and synonyms

5 names
  • 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-
  • N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-2-propenamide
  • N-[4-(3-Chloro-4-fluorophenylamino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]acrylamide
  • Cl 1033
  • 4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propyloxy]-6-[(vinylcarbonyl)amino]quinazoline

Work with Canertinib

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Canertinib dihydrochloride289499-45-2Salt

Similar compounds

Gefitinib184475-35-268 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride184475-55-666 % similar Dacomitinib1110813-31-463 % similar Diethyl P-(2-((4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)amino)-2-oxoethyl)phosphonate618061-76-048 % similar 4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol184475-71-647 % similar N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-145 % similar Afatinib dimaleate850140-73-742 % similar N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine179552-74-042 % similar

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

Same formula

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide439081-18-2 Afatinib850140-72-6

Elsewhere

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