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    CAS 668273-75-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 668273-75-4, N3w7w93lxj, Carbamic acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester, Tert-butyl n-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate, (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate, Carbamic acid, n-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl ester
    Molecular Formula
    C30H36N8O4
    Molecular Weight
    572.7  g/mol
    InChI Key
    PQEIZFATTRGTNW-HXUWFJFHSA-N
    FDA UNII
    N3W7W93LXJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
    2.1.2 InChI
    InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1
    2.1.3 InChI Key
    PQEIZFATTRGTNW-HXUWFJFHSA-N
    2.1.4 Canonical SMILES
    CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
    2.1.5 Isomeric SMILES
    CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    N3W7W93LXJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 668273-75-4

    2. N3w7w93lxj

    3. Carbamic Acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz Olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl Ester

    4. Tert-butyl N-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

    5. (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate

    6. Carbamic Acid, N-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl Ester

    7. Boc Linagliptin

    8. Unii-n3w7w93lxj

    9. Schembl639988

    10. Dtxsid801099745

    11. Zinc114294152

    12. Ac-33288

    13. 1,1-dimethylethyl N-[(3r)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]carbamate

    14. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(r)-tert-butoxycarbonylaminopiperidin-1-yl)xanthine

    15. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

    16. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 572.7 g/mol
    Molecular Formula C30H36N8O4
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass572.28595166 g/mol
    Monoisotopic Mass572.28595166 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1