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    CAS 289042-12-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 577.7 g/mol
    Molecular Formula C29H40FN3O6S
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass577.26218534 g/mol
    Monoisotopic Mass577.26218534 g/mol
    Topological Polar Surface Area116 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity985
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1