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Also known as: 2728667-27-2, N-(1-(8-((3-methyl-4-((1-methyl-1h-benzo[d]imidazol-5-yl)oxy)phenyl)amino)pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl)acrylamide, Bi1810631, Bi-1810631, N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide, Zongertinib?

Molecular Formula

C₂₉H₂₉N₉O₂

Molecular Weight

535.6 g/mol

InChI Key

YSGNGFPNTLERCR-UHFFFAOYSA-N

FDA UNII

DRH7R67UVL

Zongertinib is an orally bioavailable inhibitor of the receptor tyrosine kinase human epidermal growth factor receptor 2 (HER2; ErbB2; HER-2), with potential antineoplastic activity. Upon oral administration, zongertinib covalently binds to and inhibits the activity of both wild-type and HER2 mutants, including HER2 mutants with exon 20 insertion (ex20ins) mutations. This prevents HER2-mediated signaling and may lead to cell death in HER2-expressing tumor cells. HER2, a receptor tyrosine kinase overexpressed on a variety of tumor cell types, plays an important role in tumor cell proliferation and tumor vascularization.

1 2D Structure

Zongertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

2.1.2 InChI

InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35)

2.1.3 InChI Key

YSGNGFPNTLERCR-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

DRH7R67UVL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2728667-27-2

2. N-(1-(8-((3-methyl-4-((1-methyl-1h-benzo[d]imidazol-5-yl)oxy)phenyl)amino)pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl)acrylamide

3. Bi1810631

4. Bi-1810631

5. N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

6. Zongertinib?

7. Zongertinib [inn]

8. Drh7r67uvl

9. Zongertinib [usan]

10. Zongertinib (jan/usan/inn)

11. Chembl5314498

12. Schembl23957509

13. Gtpl12387

14. Wlz3778

15. Glxc-27939

16. Ex-a8033

17. Nsc854531

18. Nsc-854531

19. Da-59312

20. Ts-09568

21. Example I-01 [wo2021213800a1]

22. Hy-148810

23. Cs-0641245

24. D12879

25. G65208

26. 2-propenamide, N-[1-[8-[[3-methyl-4-[(1-methyl-1h-benzimidazol-5-yl)oxy]phenyl]amino]pyrimido[5,4-d]pyrimidin-2-yl]-4-piperidinyl]-

27. N-[1-(8-{3-methyl-4-[(1-methyl-1h-1,3-benzimidazol-5- Yl)oxy]anilino}pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4- Yl]prop-2-enamide

2.4 Create Date

2021-12-03

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₉N₉O₂
Molecular Weight	535.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	123
Heavy Atom Count	40
Formal Charge	0
Complexity	870
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