chempirical

Lapatinib ditosylate

C36H34ClFN4O7S2CAS 388082-77-7753.26 g/mol

Open in Covalent MOL file
SOONHNNHNOFClOSOOOH
Aryl halideEtherSecondary amineSulfoneSulfonic acid

Properties

Molecular formula
C36H34ClFN4O7S2
Molar mass
753.26 g/mol
Exact mass
752.1541 Da
logP
7.38Crippen estimate
Polar surface area
160.7 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
12

Identifiers

CAS number
388082-77-7
SMILES
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
OZDXXJABMOYNGY-UHFFFAOYSA-N
InChI
InChI=1S/C29H26ClFN4O4S.C7H8O3S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2-5H,1H3,(H,8,9,10)

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Names and synonyms

4 names
  • 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-, 4-methylbenzenesulfonate (1:2)
  • 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-, bis(4-methylbenzenesulfonate)
  • GW 572016F
  • Tykerb

Work with Lapatinib ditosylate

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

Lapatinib ditosylate monohydrate388082-78-897 % similar Lapatinib231277-92-285 % similar N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo-4-quinazolinamine231278-20-948 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook