CAS 404844-02-6

Chemistry

Chemistry

Also known as: 404844-02-6, N-desmethylimatinib, Norimatinib, Cgp-74588, N desmethyl imatinib, Imatinib metabolite n-desmethyl imatinib

Molecular Formula

C₂₈H₂₉N₇O

Molecular Weight

479.6 g/mol

InChI Key

BQQYXPHRXIZMDM-UHFFFAOYSA-N

FDA UNII

6GOH0N63QD

1 2D Structure

CAS 404844-02-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

2.1.2 InChI

InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

2.1.3 InChI Key

BQQYXPHRXIZMDM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5

2.2 Other Identifiers

2.2.1 UNII

6GOH0N63QD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cgp 74588

2. Cgp-74588

3. Cgp74588

2.3.2 Depositor-Supplied Synonyms

1. 404844-02-6

2. N-desmethylimatinib

3. Norimatinib

4. Cgp-74588

5. N Desmethyl Imatinib

6. Imatinib Metabolite N-desmethyl Imatinib

7. N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

8. Cgp 74588

9. Sti-50900

10. Sti-509-00

11. 6goh0n63qd

12. N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-(1-piperazinylmethyl)-benzamide

13. Benzamide, N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)-

14. N-desmethyl Gleevec

15. Chembl2386594

16. N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide

17. Unii-6goh0n63qd

18. N-demethylated Piperazine

19. Schembl846536

20. Chembl3040018

21. Dtxsid80193500

22. Chebi:169508

23. Amy38986

24. Cgp74588

25. Hy-g0017

26. Bdbm50434582

27. Mfcd07369291

28. Zinc21981222

29. Cgp-74588 (n-desmethyl Imatinib)

30. Akos024573735

31. Ncgc00485941-01

32. Ac-23925

33. As-74968

34. N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-(piperazin-1-ylmethyl)-benzamide

35. Ft-0666167

36. Q27264884

37. N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)benzamide

38. N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-piperazin-1-ylmethyl-benzamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₉N₇O
Molecular Weight	479.6 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	479.24335857 g/mol
Monoisotopic Mass	479.24335857 g/mol
Topological Polar Surface Area	95.1 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	679
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

N-desmethylimatinib is a known human metabolite of imatinib.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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