4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoic acid

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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

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 Formula	C₁₅H₁₄N₄O₃
Molecular Weight	298.30 g/mol
XLogP3	1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	298.10659032 g/mol
Monoisotopic Mass	298.10659032 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1