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

Environmental Hazard (GHS09)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

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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