chempirical

Niraparib tosylate

C26H28N4O4SCAS 1038915-73-9492.59 g/mol

Open in Covalent MOL file
SOOOHNHNNONH2
AmideSecondary amineSulfonic acid

Properties

Molecular formula
C26H28N4O4S
Molar mass
492.59 g/mol
Exact mass
492.1831 Da
logP
3.83Crippen estimate
Polar surface area
127.3 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1038915-73-9
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
InChIKey
LCPFHXWLJMNKNC-PFEQFJNWSA-N
InChI
InChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1

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Names and synonyms

1 names
  • Mk-4827 (tosylate)

Work with Niraparib tosylate

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

Niraparib1038915-60-456 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-632 % similar Pyridinium P-toluenesulfonate24057-28-132 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-231 % similar L-Alanine benzyl ester tosylate42854-62-631 % similar P-Toluenesulfonic acid104-15-431 % similar Glycine benzyl ester p-tosylate1738-76-731 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-931 % similar

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

Elsewhere

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