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    CAS 137281-39-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 137281-39-1, Pemetrexed acid, 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
    Molecular Formula
    C15H14N4O3
    Molecular Weight
    298.30  g/mol
    InChI Key
    AIZPFZIKHIJCQX-UHFFFAOYSA-N
    FDA UNII
    JBZ211669I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
    2.1.3 InChI Key
    AIZPFZIKHIJCQX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    JBZ211669I
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 137281-39-1

    2. Pemetrexed Acid

    3. 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic Acid

    4. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic Acid

    5. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

    6. 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

    7. Jbz211669i

    8. 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic Acid

    9. Benzoic Acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (9ci)

    10. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-benzoic Acid

    11. 4-[2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

    12. Benzoic Acid, 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)-

    13. 4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoic Acid

    14. 4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic Acid

    15. Pemetrexed Impurity A

    16. Pemetrexed Impurity 2

    17. Schembl207072

    18. Unii-jbz211669i

    19. Schembl9046718

    20. Dtxsid80430861

    21. Amy24215

    22. Bcp22609

    23. Mfcd11040439

    24. Zinc22012024

    25. Akos015897612

    26. Akos037643612

    27. 4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoicacid

    28. 4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic Acid

    29. As-17591

    30. A2955

    31. Cs-0109534

    32. Ft-0656473

    33. 281a391

    34. J-006993

    35. J-514224

    36. 2-amino-4,7-dihydro-5-[2-[4-(carboxy)phenyl]ethyl]-4-oxo-3h-pyrrolo[2,3-d]pyrimidine

    37. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoicacid

    38. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]-pyrimidin-5-yl)ethyl]benzoic Acid

    39. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

    40. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl] Benzoic Acid

    41. 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic Acid

    42. 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

    43. 4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic Acid

    44. Benzoic Acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-

    45. 4 -[2-(2- Amino 4 ,7 Dihydro-4-oxo-1h-pymol[2,3-d] Pyrimodin-5-yl) Ethyl] Benzoic Acid

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 298.30 g/mol
    Molecular Formula C15H14N4O3
    XLogP31
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass298.10659032 g/mol
    Monoisotopic Mass298.10659032 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity485
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1