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    CAS 1421372-67-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1421372-67-9, 1,4-benzenediamine, n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-, 4-n-[2-(dimethylamino)ethyl]-2-methoxy-4-n-methyl-1-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine, Mfcd28167947, 1,4-benzenediamine,n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-, N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine
    Molecular Formula
    C25H29N7O3
    Molecular Weight
    475.5  g/mol
    InChI Key
    PKEPAQKEINNCAB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
    2.1.2 InChI
    InChI=1S/C25H29N7O3/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28)
    2.1.3 InChI Key
    PKEPAQKEINNCAB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1421372-67-9

    2. 1,4-benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-

    3. 4-n-[2-(dimethylamino)ethyl]-2-methoxy-4-n-methyl-1-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

    4. Mfcd28167947

    5. 1,4-benzenediamine,n1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-

    6. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine

    7. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-3-indolyl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine

    8. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

    9. Chembl4856996

    10. Schembl14661172

    11. Amy5294

    12. Dtxsid401104998

    13. Cs-m2845

    14. Akos027327313

    15. Zinc146568246

    16. Sb18083

    17. Ac-30104

    18. Da-45006

    19. Ds-11354

    20. Sy237916

    21. Ft-0758308

    22. A885231

    23. N'-(2-dimethylaminoethyl)-2-methoxy-n'-methyl-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

    24. N-(2-dimethylamino-ethyl)-2-methoxy-n-methyl-n-[4-(1-methyl-1h-indol-3-yl)-pyrimidin-2-yl]-5-nitro-benzene-1,4-diamine

    25. N4-(2-dimethylaminoethyl)-2-methoxy-n4-methyl-n1-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitro-benzene-1,4-diamine

    2.3 Create Date
    2013-03-21
    3 Chemical and Physical Properties
    Molecular Weight 475.5 g/mol
    Molecular Formula C25H29N7O3
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass475.23318781 g/mol
    Monoisotopic Mass475.23318781 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity693
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1