chempirical

Sapitinib

C23H25ClFN5O3CAS 848942-61-0473.93 g/mol

Open in Covalent MOL file
NHONOHNClFNNO
Aryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C23H25ClFN5O3
Molar mass
473.93 g/mol
Exact mass
473.1630 Da
logP
4.60Crippen estimate
Polar surface area
92.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
7

Identifiers

CAS number
848942-61-0
SMILES
CN=C(O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey
DFJSJLGUIXFDJP-UHFFFAOYSA-N
InChI
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

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Names and synonyms

6 names
  • 1-Piperidineacetamide, 4-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-methyl-
  • 4-[[4-[(3-Chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-methyl-1-piperidineacetamide
  • 4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-[[1-(N-methylcarbamoylmethyl)piperidin-4-yl]oxy]quinazoline
  • AZD 8931
  • Sapatinib
  • 2-[4-[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide

Work with Sapitinib

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

Poziotinib1092364-38-957 % similar Dacomitinib1110813-31-441 % similar Gefitinib184475-35-241 % similar N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide439081-18-240 % similar Afatinib850140-72-640 % similar N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine153436-53-439 % similar Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate618061-76-038 % similar N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine314771-76-138 % similar

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

Elsewhere

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