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Also known as: 1374640-70-6, Co-1686, Avl-301, Cnx-419, N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide, Co-1686 (avl-301)

Molecular Formula

C₂₇H₂₈F₃N₇O₃

Molecular Weight

555.6 g/mol

InChI Key

HUFOZJXAKZVRNJ-UHFFFAOYSA-N

FDA UNII

72AH61702G

Rociletinib is an orally available small molecule, irreversible inhibitor of epidermal growth factor receptor (EGFR) with potential antineoplastic activity. Rociletinib binds to and inhibits mutant forms of EGFR, including T790M, thereby leading to cell death of resistant tumor cells. Compared to other EGFR inhibitors, CO-1686 inhibits T790M, a secondary acquired resistance mutation, as well as other mutant EGFRs and may have therapeutic benefits in tumors with T790M-mediated resistance to other EGFR tyrosine kinase inhibitors. This agent shows minimal activity against wild-type EGFR, hence does not cause certain dose-limiting toxicities.

1 2D Structure

Rociletinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

2.1.2 InChI

InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

2.1.3 InChI Key

HUFOZJXAKZVRNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC

2.2 Other Identifiers

2.2.1 UNII

72AH61702G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Co-1686

2.3.2 Depositor-Supplied Synonyms

1. 1374640-70-6

2. Co-1686

3. Avl-301

4. Cnx-419

5. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide

6. Co-1686 (avl-301)

7. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide

8. Cs-1631

9. Rociletinib (co-1686)

10. 72ah61702g

11. N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

12. Rociletinib (co-1686, Avl-301)

13. Co1686

14. Rociletinib [usan:inn]

15. Unii-72ah61702g

16. Rociletinib [usan]

17. Co 1686

18. Rociletinib [inn]

19. Co-1686(rociletinib)

20. Rociletinib (usan/inn)

21. Rociletinib; Co-1686

22. Rociletinib(avl-301,cnx-419,co-1686)

23. Rociletinib [who-dd]

24. Gtpl7966

25. Schembl4177736

26. Chembl3545308

27. Amy9218

28. Ex-a228

29. Bdbm149404

30. Dtxsid801025958

31. Hms3653g08

32. Bcp07085

33. Mfcd26793864

34. Nsc779405

35. Nsc783605

36. Nsc800872

37. S7284

38. Zinc98043800

39. Akos025401943

40. Akos032949985

41. Ccg-270031

42. Db11907

43. Nsc-779405

44. Nsc-783605

45. Nsc-800872

46. Sb16488

47. Ncgc00386293-08

48. Ac-27467

49. As-17009

50. Da-34963

51. Hy-15729

52. Us8975249, I-4

53. Ft-0696686

54. Sw219475-1

55. D10858

56. Q27088606

57. 2-propenamide, N-(3-((2-((4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)amino)phenyl)-

58. N-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide

2.4 Create Date

2012-06-20

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈F₃N₇O₃
Molecular Weight	555.6 g/mol
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	555.22057227 g/mol
Monoisotopic Mass	555.22057227 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	871
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