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    641569-94-0

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

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    2D Structure
    Also known as: 641569-94-0, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid, 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid, 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid, Tq9wcs4pf0, Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-
    Molecular Formula
    C17H14N4O2
    Molecular Weight
    306.32  g/mol
    InChI Key
    LDLZPHLSVKGFSC-UHFFFAOYSA-N
    FDA UNII
    TQ9WCS4PF0
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
    2.1.2 InChI
    InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
    2.1.3 InChI Key
    LDLZPHLSVKGFSC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)O)NC2=NC=CC(=N2)C3=CN=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    TQ9WCS4PF0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 641569-94-0

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

    3. 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic Acid

    4. 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic Acid

    5. Tq9wcs4pf0

    6. Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-

    7. 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic Acid

    8. Mfcd11521324

    9. 4-methyl-3-((4-(3-pyridyl)pyrimidin-2-yl)amino)benzoic Acid

    10. 4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzoic Acid

    11. Benzoic Acid, 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-

    12. 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoic Acid

    13. Unii-tq9wcs4pf0

    14. Schembl533540

    15. Dtxsid90439380

    16. Ldlzphlsvkgfsc-uhfffaoysa-n

    17. 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoicacid

    18. Bcp04528

    19. Akos015888621

    20. Ac-8510

    21. Ps-7101

    22. Sb57892

    23. A8804

    24. Am20090654

    25. Cs-0009198

    26. Ft-0655847

    27. 4-(5-amino-6-hydroxy-2-benzoxazolyl)-benzoicacid

    28. Nilotinib Hydrochloride Monohydrate Impurity D [ep]

    29. Q-101350

    30. 4-methyl-3-(4-(pyridine-3-yl)pyrimidin-2-ylamino)benzoic Acid

    31. 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic Acid

    32. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzoic Acid

    33. Nilotinib Hydrochloride Monohydrate Impurity D [ep Impurity]

    34. 4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzoic Acid;4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic Acid

    35. Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-; 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid; Nilotinib Hydrochloride Monohydrate Impurity D; Nilotinib Impurity D

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 306.32 g/mol
    Molecular Formula C17H14N4O2
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area88
    Heavy Atom Count23
    Formal Charge0
    Complexity406
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1