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    CAS 581076-65-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 581076-65-5, N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine, Imatinib guanidine impurity, N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, Imatinib ep impurity b, Schembl724511
    Molecular Formula
    C21H28N6O
    Molecular Weight
    380.5  g/mol
    InChI Key
    AJNIAMJOBVYWFM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    2.1.2 InChI
    InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)
    2.1.3 InChI Key
    AJNIAMJOBVYWFM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)N=C(N)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 581076-65-5

    2. N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine

    3. Imatinib Guanidine Impurity

    4. N-[3-(diaminomethylideneamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

    5. Imatinib Ep Impurity B

    6. Schembl724511

    7. Dtxsid901121965

    8. Zinc22060069

    9. N-(3-guanidino-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide

    10. N-[3-[(aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide

    11. Cs-0100406

    12. Ft-0669073

    13. N-(3-carbamimidamido-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

    14. N-(3-guanidino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-ylmethyl)-benz-amide

    15. N-(3-guanidino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-ylmethyl)-benzamide

    16. N-(3-guanidino-4-methylphenyl)-4-(methylpiperazine-1-yl-methyl)benzamide Dihydrochloride

    2.3 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 380.5 g/mol
    Molecular Formula C21H28N6O
    XLogP31.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass380.23245954 g/mol
    Monoisotopic Mass380.23245954 g/mol
    Topological Polar Surface Area100 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity533
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1