chempirical

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]ethanol

C26H32F2N6O4SCAS 274693-26-4562.64 g/mol

Open in Covalent MOL file
SNNNNNOOOHOHNFF
AcetalAlcoholAryl halideEtherSecondary amineSulfide

Properties

Molecular formula
C26H32F2N6O4S
Molar mass
562.64 g/mol
Exact mass
562.2174 Da
logP
3.81Crippen estimate
Polar surface area
116.4 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
10
Stereocentres
R, S, R, S, R, 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
274693-26-4
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
InChIKey
WLEOHEIRUFTYCF-FYEBJQQMSA-N
InChI
InChI=1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1

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Names and synonyms

1 names
  • 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol

Work with 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]ethanol

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

Ticagrelor274693-27-578 % similar 2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol376608-74-136 % similar

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

Elsewhere

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