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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

Pemetrexed Impurity A
1 2D Structure

Pemetrexed Impurity A

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

BUILDING BLOCK

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