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    Um171

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    2D Structure
    Also known as: Um171, 1448724-09-1, Um-171, 8xz4j0ks9c, ((1r, 4r)-n1-(2-benzyl-7-(2-methyl-2h-tetrazol-5-yl)-9h-pyrimido(4,5-b)indol-4-yl)cyclohexane-1,4-diamine, 1,4-cyclohexanediamine, n1-(7-(2-methyl-2h-tetrazol-5-yl)-2-(phenylmethyl)-9h-pyrimido(4,5-b)indol-4-yl)-, trans-
    Molecular Formula
    C25H27N9
    Molecular Weight
    453.5  g/mol
    InChI Key
    AZXXGVPWWKWGAE-UHFFFAOYSA-N
    FDA UNII
    8XZ4J0KS9C
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N-[2-benzyl-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
    2.1.2 InChI
    InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)
    2.1.3 InChI Key
    AZXXGVPWWKWGAE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1N=C(N=N1)C2=CC3=C(C=C2)C4=C(N3)N=C(N=C4NC5CCC(CC5)N)CC6=CC=CC=C6
    2.2 Other Identifiers
    2.2.1 UNII
    8XZ4J0KS9C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Um171

    2. 1448724-09-1

    3. Um-171

    4. 8xz4j0ks9c

    5. ((1r, 4r)-n1-(2-benzyl-7-(2-methyl-2h-tetrazol-5-yl)-9h-pyrimido(4,5-b)indol-4-yl)cyclohexane-1,4-diamine

    6. 1,4-cyclohexanediamine, N1-(7-(2-methyl-2h-tetrazol-5-yl)-2-(phenylmethyl)-9h-pyrimido(4,5-b)indol-4-yl)-, Trans-

    7. Trans-n1-(7-(2-methyl-2h-tetrazol-5-yl)-2-(phenylmethyl)-9h-pyrimido(4,5-b)indol-4-yl)-1,4-cyclohexanediamine

    8. Trans-n1-[7-(2-methyl-2h-tetrazol-5-yl)-2-(phenylmethyl)-9h-pyrimido[4,5-b]indol-4-yl]-1,4-cyclohexanediamine

    9. Um 171

    10. Unii-8xz4j0ks9c

    11. Um 171(discontinued Product)

    12. Chembl4535214

    13. Schembl15151854

    14. Schembl18096437

    15. Schembl20953135

    16. Schembl23552414

    17. Um-171 Pound>>um 171

    18. Dtxsid201108994

    19. Bcp23874

    20. Yhc72409

    21. S7608

    22. Zinc299817087

    23. Ccg-269273

    24. Cs-7617

    25. Ncgc00384196-02

    26. Hy-12878

    27. J3.577.659a

    2.4 Create Date
    2013-09-23
    3 Chemical and Physical Properties
    Molecular Weight 453.5 g/mol
    Molecular Formula C25H27N9
    XLogP34.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass453.23894190 g/mol
    Monoisotopic Mass453.23894190 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity665
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1