CAS 289042-12-2

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Also known as: 289042-12-2, Tert-butyl 2-((4r,6s)-6-((e)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, Cid 9916218, 10s8dbz6mg, Tert-butyl 2-[(4r,6s)-6-[(e)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, 1,1-dimethylethyl [(4r,6s)-6-[(e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Molecular Formula

C₂₉H₄₀FN₃O₆S

Molecular Weight

577.7 g/mol

InChI Key

WIFPCEOJTKZGSA-UQECUQMJSA-N

FDA UNII

10S8DBZ6MG

1 2D Structure

CAS 289042-12-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2.1.2 InChI

InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1

2.1.3 InChI Key

WIFPCEOJTKZGSA-UQECUQMJSA-N

2.1.4 Canonical SMILES

CC(C)C1=NC(=NC(=C1C=CC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

2.1.5 Isomeric SMILES

CC(C)C1=NC(=NC(=C1/C=C/[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

2.2 Other Identifiers

2.2.1 UNII

10S8DBZ6MG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 289042-12-2

2. Tert-butyl 2-((4r,6s)-6-((e)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

3. Cid 9916218

4. 10s8dbz6mg

5. Tert-butyl 2-[(4r,6s)-6-[(e)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

6. 1,1-dimethylethyl [(4r,6s)-6-[(e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

7. 1,3-dioxane-4-acetic Acid, 6-((1e)-2-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)ethenyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6s)

8. Rosuvastatin Acetonide

9. Unii-10s8dbz6mg

10. 1,3-dioxane-4-acetic Acid, 6-[(1e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6s)-

11. Schembl1978779

12. 4s,6r Acetonide T-butyl Ester

13. Mfcd08458343

14. Zinc67665361

15. Rosuvastatin Calcium Impurity F [ep]

16. Akos024463022

17. Rosuvastatin Related Compound C [usp]

18. Ac-3414

19. Ds-7417

20. ((4r,6s)-6-{(e)-2-[4-(4-fluoro-phenyl)-6-isopropyl-2-(methanesulfonyl-methyl-amino)-pyrimidin-5-yl]-vinyl}-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic Acid Tert-butyl Ester

21. (4r,6s)-6-[(1e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

22. Cs-0154317

23. J3.653.603i

24. J3.653.764g

25. F19330

26. Rosuvastatin Related Compound C [usp-rs]

27. 042b122

28. Q-201797

29. Rosuvastatin Calcium Impurity F [ep Impurity]

30. Rosuvastatin Related Compound C [usp Impurity]

31. (3r,5s,e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-yl]-3,5-[(propane-2,2-diyl)bisoxy]-6-heptenoic Acid Tert-butyl Ester

32. (4r,6s)-6-[(1e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidiny

33. (4r,6s)-6-[(1e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid

34. [2,2-dimethyl-6beta-[2-[2-[methyl(methylsulfonyl)amino]-4-(4-fluorophenyl)-6-isopropylpyrimidine-5-yl]vinyl]-1,3-dioxane-4beta-yl]acetic Acid Tert-butyl Ester

35. T-butyl 6-[(1e)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate

36. Tert-butyl 2-((4r,6s)-6-((e)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethanesulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

37. Tert-butyl 2-((4s,6r)-6-((e)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

38. Tert-butyl-(+)7-[4-(4-fluorophenyl)-6-isopropyl-2-(n-methylsulfonylamino)pyrimidine-5-yl]-(3r,5s)-dioxane-(e)-heptenate

39. Tert-butyl[(4r,6s)-6-{(e)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-y1)pyrimidin-5-yl]ethenyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

40. Tert-butyl2-((4r,6s)-6-((e)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₀FN₃O₆S
Molecular Weight	577.7 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	577.26218534 g/mol
Monoisotopic Mass	577.26218534 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	985
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1