chempirical

Lapatinib ditosylate monohydrate

C36H36ClFN4O8S2CAS 388082-78-8771.27 g/mol

Open in Covalent MOL file
SOONHNNHNOFClOSOOOHH2O
Aryl halideEtherSecondary amineSulfoneSulfonic acid

Properties

Molecular formula
C36H36ClFN4O8S2
Molar mass
771.27 g/mol
Exact mass
770.1647 Da
logP
6.56Crippen estimate
Polar surface area
192.2 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
12

Identifiers

CAS number
388082-78-8
SMILES
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIKey
DFHHLTRPIUJKPY-UHFFFAOYSA-N
InChI
InChI=1S/C29H26ClFN4O4S.C7H8O3S.H2O/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);1H2

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Names and synonyms

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

Work with Lapatinib ditosylate monohydrate

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 ditosylate388082-77-797 % similar Lapatinib231277-92-282 % similar N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo-4-quinazolinamine231278-20-947 % similar

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

Elsewhere

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