CAS 274693-26-4

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Also known as: 274693-26-4, 2-[[(3ar,4s,6r,6as)-6-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol, 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, 2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3, Isopropylidene ticagrelor, 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]-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol

Molecular Formula

C₂₆H₃₂F₂N₆O₄S

Molecular Weight

562.6 g/mol

InChI Key

WLEOHEIRUFTYCF-FYEBJQQMSA-N

1 2D Structure

CAS 274693-26-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

2.1.2 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

2.1.3 InChI Key

WLEOHEIRUFTYCF-FYEBJQQMSA-N

2.1.4 Canonical SMILES

CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C4C3OC(O4)(C)C)OCCO)NC5CC5C6=CC(=C(C=C6)F)F

2.1.5 Isomeric 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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 274693-26-4

2. 2-[[(3ar,4s,6r,6as)-6-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

3. 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

4. 2-[[(3as,4r,6s,6aa)-4-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3

5. Isopropylidene Ticagrelor

6. 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]-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol

7. Ticagrelor Acetonide

8. Schembl2133472

9. Cs-m1750

10. Zka69326

11. Mfcd23160137

12. Akos024462659

13. Ds-7925

14. Ac-30181

15. F19331

16. En300-7378892

17. A899558

18. 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)-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol

19. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)-cyclopropylamino)-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

20. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3h-[1,2,3-]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

21. 2-((3ar,4s,6r,6as)-6-(7-((1r,2s)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yloxy)ethanol

22. 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]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol

23. 2-[[(3as,4r,6s,6aa)-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-d7

24. 2-{[(3ar,4s,6r,6as)-6-(7-{[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₂F₂N₆O₄S
Molecular Weight	562.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	142
Heavy Atom Count	39
Formal Charge	0
Complexity	852
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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