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    CAS 853029-57-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 853029-57-9, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione, 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione, 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione
    Molecular Formula
    C20H17BrN6O2
    Molecular Weight
    453.3  g/mol
    InChI Key
    RCZJXCXNYGHNSR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
    2.1.2 InChI
    InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
    2.1.3 InChI Key
    RCZJXCXNYGHNSR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 853029-57-9

    2. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    3. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    4. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione

    5. 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

    6. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione

    7. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione

    8. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dion

    9. Schembl3919837

    10. Dtxsid00647176

    11. Bcp11833

    12. Cs-m2881

    13. Mfcd18642578

    14. Zinc72190311

    15. Akos016004953

    16. Kg-0209

    17. Ac-23922

    18. Da-19419

    19. Am20090703

    20. Ft-0699074

    21. A26902

    22. F19248

    23. J-519398

    24. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo Xanthine

    25. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

    26. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

    27. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

    28. 1h-purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-

    29. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquin-azolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    30. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1h-purine-2,6-dione

    31. 8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

    32. 8-bromo-7-(but-2-ynyl)-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

    2.3 Create Date
    2008-03-17
    3 Chemical and Physical Properties
    Molecular Weight 453.3 g/mol
    Molecular Formula C20H17BrN6O2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass452.05964 g/mol
    Monoisotopic Mass452.05964 g/mol
    Topological Polar Surface Area84.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity735
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1