CAS 231278-84-5

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Also known as: 231278-84-5, 5-[4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl]-2-furaldehyde, 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carbaldehyde, Lapatinib metabolite m11, 5-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-furancarboxaldehyde, Xa9x87f37h

Molecular Formula

C₂₆H₁₇ClFN₃O₃

Molecular Weight

473.9 g/mol

InChI Key

XQPZOUAAXRXPAM-UHFFFAOYSA-N

FDA UNII

XA9X87F37H

1 2D Structure

CAS 231278-84-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carbaldehyde

2.1.2 InChI

InChI=1S/C26H17ClFN3O3/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)31-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(13-32)34-24/h1-13,15H,14H2,(H,29,30,31)

2.1.3 InChI Key

XQPZOUAAXRXPAM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)C=O)Cl

2.2 Other Identifiers

2.2.1 UNII

XA9X87F37H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 231278-84-5

2. 5-[4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl]-2-furaldehyde

3. 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carbaldehyde

4. Lapatinib Metabolite M11

5. 5-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-furancarboxaldehyde

6. Xa9x87f37h

7. [5-[4-[4-[(3-fluorobenzyl)oxy]-3-chloroanilino]-6-quinazolinyl]-2-furancarboxaldehyde

8. (5-(4-(4-((3-fluorobenzyl)oxy)-3-chloroanilino)-6-quinazolinyl)-2-furancarboxaldehyde

9. 5-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-amino)quinazolin-6-yl)furan-2-carbaldehyde

10. 5-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)furan-2-carboxaldehyde

11. 5-(4-(3-chloro-4-(3-fluorobenzyloxy)-anilino)-6-quinazolinyl)furan-2-carboxaldehyde

12. 5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)furan-2-carbaldehyde

13. 5-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)quinazolin-6-yl)furan-2-carbaldehyde

14. 2-furancarboxaldehyde, 5-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-

15. 2-furancarboxaldehyde, 5-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-

16. 5-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-2-furancarboxaldehyde

17. 5-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-carbaldehyde

18. 5-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)-2-furaldehyde

19. 5-(4-[3-chloro-4-(3-fluorobenzyloxy)-anilino]-6-quinazolinyl)-furan-2-carbaldehyde

20. 5-(4-[3-chloro-4-(3-fluorobenzyloxy)phenylamino]quinazolin-6-yl}furan-2-carbaldehyde

21. 5-(4-{3-chloro-4-(3-fluorobenzyloxy)-anilino}-6-quinazolinyl)-furan-2-carbaldehyde

22. 5-(4-{3-chloro-4-[(3-fluorophenyl)methoxy]anilino}quinazolin-6-yl)furan-2-carbaldehyde

23. 5-[4-[[3-chloro-4-[(3-fluorobenzyl)oxy]phenyl]amino]quinazolin-6-yl]furan-2-carboxaldehyde

24. 5-{4-[3-chloro-4-(3-fluorobenzyloxy)phenylamino]quinazolin-6-yl}furan-2-carbaldehyde

25. Lapatinib Impurity 9

26. Unii-xa9x87f37h

27. Schembl142106

28. Chembl3527095

29. Dtxsid00457833

30. Bcp22640

31. Mfcd10565688

32. Zinc22054569

33. Akos015888618

34. 16,17-epoxypregnenoloneacetate

35. Ac-8335

36. Sb18205

37. As-18220

38. Am20090639

39. Cs-0100421

40. Ft-0659647

41. F11830

42. 278c845

43. A816574

44. Q-101358

45. 5-(4-(4-(3-fluorobenzyloxy)-3-chloroanilino)-6-quinazolinyl)furan-2-formaldehyde

46. 5-(4-{3-chloro-4-(3-fluorobenzyloxy)-anilino}-6-quinazol Inyl)-furan-2-carbaldehyde

47. 5-(4-{3-chloro-4-[(3-fluorobenzyl)oxy]anilino}-6-quinazolinyl)-2-furaldehyde

48. 5-[4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)-quinazolin-6-yl]-2-furaldehyde

49. 5-[4-({3-chloro-4-[(3-fluorobenzyl)oxy] Phenyl}amino)quinazolin-6-yl]-2-furaldehyde

50. 5-[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl} Amino)quinazolin-6-yl]-2-furaldehyde

51. 5-[4-[3-chloro-4-(3-fluorobenzyloxy)anilino]-6-quinazolinyl]furan-2-carboxaldehyde

52. 5-[4-[3-chloro-4-(3-fluorobenzyloxy)anilino]quinazoline-6-yl]furan-2-carbaldehyde

53. 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furancarboxaldehyde

54. 5-{-4-[4-(3-fluoro-benzyloxy)-3-chloroanilino]-6-quinazolinyl}-2-furaldehyde

55. 5-{4-[4-(3-fluoro-benzyloxy)-3-chloroanilino]-6-quinazolinyl}-2-furaldehyde

56. N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-formyl-2-furyl)-4-quinazolinamine

57. 5-[4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl]-2-furaldehyde (lapatinib Intermediate)

58. 5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-carbaldehyde

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₁₇ClFN₃O₃
Molecular Weight	473.9 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	473.0942473 g/mol
Monoisotopic Mass	473.0942473 g/mol
Topological Polar Surface Area	77.2 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	675
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