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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

Falnidamol

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 Formula	C₁₈H₁₉ClFN₇
Molecular Weight	387.8 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	387.1374495 g/mol
Monoisotopic Mass	387.1374495 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	479
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