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    CAS 917392-54-2

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    2D Structure
    Also known as: 917392-54-2, Hkx2ywy42y, Dtxsid40589940, Ec 700-542-4, 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester, Methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate
    Molecular Formula
    C18H16N4O2
    Molecular Weight
    320.3  g/mol
    InChI Key
    BECBKQYLJDEVDN-UHFFFAOYSA-N
    FDA UNII
    HKX2YWY42Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
    2.1.2 InChI
    InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)
    2.1.3 InChI Key
    BECBKQYLJDEVDN-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    HKX2YWY42Y
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 917392-54-2

    2. Hkx2ywy42y

    3. Dtxsid40589940

    4. Ec 700-542-4

    5. 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic Acid Methyl Ester

    6. Methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate

    7. Nilotinib Hydrochloride Monohydrate Impurity G [ep Impurity]

    8. Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

    9. Nilotinib Hydrochloride Monohydrate Impurity G (ep Impurity)

    10. Refchem:816526

    11. Dtxcid50540704

    12. 700-542-4

    13. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid Methyl Ester

    14. Mfcd16619370

    15. Methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

    16. Methyl4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

    17. Methyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid Ester; Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, Methyl Ester; Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate; Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate; Nilotinib Methyl Ester

    18. Nilotinib Impurity 44

    19. Unii-hkx2ywy42y

    20. Schembl534524

    21. Becbkqyljdevdn-uhfffaoysa-n

    22. Methyl 4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}benzoate

    23. Akos015917907

    24. Fm151656

    25. Db-079163

    26. Cs-0321831

    27. Ns00008500

    28. 392m542

    29. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoicacid Methylester

    2.4 Create Date
    2007-11-14
    3 Chemical and Physical Properties
    Molecular Weight 320.3 g/mol
    Molecular Formula C18H16N4O2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area77
    Heavy Atom Count24
    Formal Charge0
    Complexity420
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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