chempirical

Dacomitinib

C24H25ClFN5O2CAS 1110813-31-4469.95 g/mol

Open in Covalent MOL file
ONNNHFClNHON
AlkeneAryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C24H25ClFN5O2
Molar mass
469.95 g/mol
Exact mass
469.1681 Da
logP
5.80Crippen estimate
Polar surface area
82.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
1110813-31-4
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1
InChIKey
LVXJQMNHJWSHET-AATRIKPKSA-N
InChI
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

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Names and synonyms

5 names
  • 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-, (2E)-
  • (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
  • PF 00299804
  • PF 299804
  • PF 299

Work with Dacomitinib

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

N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide439081-18-264 % similar Afatinib850140-72-664 % similar Canertinib267243-28-763 % similar Gefitinib184475-35-262 % similar Canertinib dihydrochloride289499-45-261 % similar Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate618061-76-047 % similar N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-144 % similar Sapitinib848942-61-041 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook