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2D Structure
Also known as: 196612-93-8, Bibx 1382, Bibx1382, Bibx-1382, Falnidamol [inn], N8-(3-chloro-4-fluorophenyl)-n2-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,8-diamine
Molecular Formula
C18H19ClFN7
Molecular Weight
387.8  g/mol
InChI Key
FTFRZXFNZVCRSK-UHFFFAOYSA-N
FDA UNII
0MU316797D

Falnidamol is a pyrimido-pyrimidine with antitumor activity. BIBX 1382 inhibits the intracellular tyrosine kinase domain of the Epidermal Growth Factor Receptor (EGFR) thus specifically reversing the aberrant enzymatic activity from overexpressed and constitutively activated EGFR, and subsequently inhibiting cell proliferation and inducing cell differentiation.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
2.1.2 InChI
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
2.1.3 InChI Key
FTFRZXFNZVCRSK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
2.2 Other Identifiers
2.2.1 UNII
0MU316797D
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Bibx 1382bs

2. Bibx-1382bs

3. Bibx1382bs

2.3.2 Depositor-Supplied Synonyms

1. 196612-93-8

2. Bibx 1382

3. Bibx1382

4. Bibx-1382

5. Falnidamol [inn]

6. N8-(3-chloro-4-fluorophenyl)-n2-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,8-diamine

7. Chembl258940

8. 0mu316797d

9. 4-n-(3-chloro-4-fluorophenyl)-6-n-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

10. Bibx 1382bs

11. 8-(3-chloro-4-fluoroanilino)-2-((1-methyl-4-piperidyl)amino)pyrimido(5,4-d)pyrimidine

12. N4-(3-chloro-4-fluorophenyl)-n6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

13. Ncgc00161422-01

14. Unii-0mu316797d

15. Falnidamol [who-dd]

16. Bibx-1382bs

17. Bibx-1382bx

18. Schembl158563

19. Gtpl7646

20. Dtxsid0048399

21. Chebi:93243

22. Ex-a570

23. Bcp09515

24. Zinc1494443

25. Bdbm50375639

26. Mfcd09838900

27. Cs-0691

28. Db12966

29. Ncgc00161422-03

30. Ncgc00161422-09

31. Ac-30284

32. As-16894

33. Hy-10322

34. Db-014915

35. Ft-0700465

36. Brd-k70914287-300-01-0

37. Q27077274

38. 8-(3-chloro-4-fluorophenylamino)-2-(1-methylpiperidin-4-ylamino)pyrimido[5,4-d]pyrimidine

39. N-(3-chloro-4-fluorophenyl)-n'-(1-methylpiperidin-4-yl)pyrimido[4,5-e]pyrimidine-4,6-diamine

40. N4-(3-chloro-4-fluoro-phenyl)-n6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

41. Pyrimido(5,4-d)pyrimidine-2,8-diamine, N8-(3-chloro-4-fluorophenyl)-n2-(1-methyl-4-piperidinyl)-

2.4 Create Date
2006-07-28
3 Chemical and Physical Properties
Molecular Weight 387.8 g/mol
Molecular Formula C18H19ClFN7
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass387.1374495 g/mol
Monoisotopic Mass387.1374495 g/mol
Topological Polar Surface Area78.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity479
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1