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Also known as: 1869057-83-9, Furmonertinib, Ast2818, Ast-2818, A49a7a5yn4, Ivesa

Molecular Formula

C₂₈H₃₁F₃N₈O₂

Molecular Weight

568.6 g/mol

InChI Key

GHKOONMJXNWOIW-UHFFFAOYSA-N

FDA UNII

A49A7A5YN4

Alflutinib is an orally available selective inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, alflutinib specifically binds to and inhibits the tyrosine kinase activity of EGFR T790M, a secondarily acquired resistance mutation. This prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization. Compared to some other EGFR inhibitors, alflutinib may have therapeutic benefits in tumors with T790M-mediated drug resistance.

1 2D Structure

Furmonertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide

2.1.2 InChI

InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

2.1.3 InChI Key

GHKOONMJXNWOIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

A49A7A5YN4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aflutinib

2. Ast2818

3. Furmonertinib

4. Furmonertinib Mesylate

5. Ivesa

6. N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide

2.3.2 Depositor-Supplied Synonyms

1. 1869057-83-9

2. Furmonertinib

3. Ast2818

4. Ast-2818

5. A49a7a5yn4

6. Ivesa

7. N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide

8. N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-5-((4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)acrylamide

9. 2-propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-5-((4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl)amino)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl)-

10. Aflutinib

11. N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide

12. Alflutinib (pseudo Inn)

13. Unii-a49a7a5yn4

14. Furmonertinib [who-dd]

15. Chembl4297258

16. Schembl17490447

17. Gtpl10477

18. Bcp30339

19. Example 3 [us10072002b2]

20. Ex-a2868-1

21. Ac-36862

22. Hy-112870

23. Alflutinib;ast-2818;ast 2818;ask120067;ask 120067;ask-120067

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₁F₃N₈O₂
Molecular Weight	568.6 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	100
Heavy Atom Count	41
Formal Charge	0
Complexity	865
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