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2D Structure
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

2D Structure

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 Weight 568.6 g/mol
Molecular Formula C28H31F3N8O2
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area100
Heavy Atom Count41
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)