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    CAS 1421372-66-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1421372-66-8, N1-(2-(dimethylamino)ethyl)-5-methoxy-n1-methyl-n4-(4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine, Azd9291da hcl salt, Osimertinib analog, N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]-1,2,4-benzenetriamine, 1-n-[2-(dimethylamino)ethyl]-5-methoxy-1-n-methyl-4-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
    Molecular Formula
    C25H31N7O
    Molecular Weight
    445.6  g/mol
    InChI Key
    HTNTZPBKKCORTP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
    2.1.2 InChI
    InChI=1S/C25H31N7O/c1-30(2)12-13-31(3)23-15-24(33-5)21(14-19(23)26)29-25-27-11-10-20(28-25)18-16-32(4)22-9-7-6-8-17(18)22/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)
    2.1.3 InChI Key
    HTNTZPBKKCORTP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)N)N(C)CCN(C)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1421372-66-8

    2. N1-(2-(dimethylamino)ethyl)-5-methoxy-n1-methyl-n4-(4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine

    3. Azd9291da Hcl Salt

    4. Osimertinib Analog

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

    6. 1-n-[2-(dimethylamino)ethyl]-5-methoxy-1-n-methyl-4-n-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

    7. N1-[2-(dimethylamino)ethyl]-5-methoxy-n1-methyl-n4-[4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

    8. Mutatedegfr-in-1

    9. Chembl5028834

    10. Schembl14660679

    11. Amy5307

    12. Bcp28639

    13. Mfcd28167800

    14. Akos027327325

    15. Zinc146451979

    16. Cs-3259

    17. Sb18655

    18. Ncgc00390638-01

    19. Ac-30103

    20. As-75022

    21. Da-45007

    22. Hy-78869

    23. Ft-0757730

    24. A885232

    25. N1-(2-(dimethylamino)ethyl)-5-methoxy-n1-methyl-n4-(4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine Hydrochloride

    26. N1-(2-(dimethylamino)ethyl)-5-methoxy-n1-methyl-n4-(4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine; N1-(2-dimethylaminoethyl)-5-methoxy-n1-methyl-n4-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

    27. N1-(2-dimethylaminoethyl)-5-methoxy-n1-methyl-n4-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

    2.3 Create Date
    2014-10-10
    3 Chemical and Physical Properties
    Molecular Weight 445.6 g/mol
    Molecular Formula C25H31N7O
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass445.25900864 g/mol
    Monoisotopic Mass445.25900864 g/mol
    Topological Polar Surface Area84.5 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity607
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1