chempirical

Ticagrelor

C23H28F2N6O4SCAS 274693-27-5522.57 g/mol

Open in Covalent MOL file
SNNHFFNNNOOHOHOHN
AlcoholAryl halideEtherSecondary amineSulfide

Properties

Molecular formula
C23H28F2N6O4S
Molar mass
522.57 g/mol
Exact mass
522.1861 Da
logP
2.01Crippen estimate
Polar surface area
138.4 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
10
Stereocentres
R, S, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
274693-27-5
SMILES
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey
OEKWJQXRCDYSHL-FNOIDJSQSA-N
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1,2-Cyclopentanediol, 3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-
  • (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
  • AZD 6140
  • AR-C 126532XX
  • Brilinta
  • Brilique
  • Triafluocyl
  • Possia
  • AZD6140
  • AZD-6140

Work with Ticagrelor

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

2-[[(3As,4R,6S,6ar)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-D]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[D][1,3]dioxol-6-yl]oxy]ethanol274693-26-478 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook