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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

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Chemistry

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Also known as: Ameile, Aumolertinib mesylate, Almonertinib (mesylate), Hs-10296 mesylate, Rz6i9wx68u, Hs-10296 methanesulfonate

Molecular Formula

C₃₁H₃₉N₇O₅S

Molecular Weight

621.8 g/mol

InChI Key

WTEXJDGTVUQRQY-UHFFFAOYSA-N

FDA UNII

RZ6I9WX68U

1 2D Structure

Aumolertinib Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanesulfonic acid

2.1.2 InChI

InChI=1S/C30H35N7O2.CH4O3S/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26;1-5(2,3)4/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34);1H3,(H,2,3,4)

2.1.3 InChI Key

WTEXJDGTVUQRQY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

RZ6I9WX68U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ameile

2. Aumolertinib Mesylate

3. Almonertinib (mesylate)

4. Hs-10296 Mesylate

5. Rz6i9wx68u

6. Hs-10296 Methanesulfonate

7. Aumolertinib Mesylate [usan]

8. 2134096-06-1

9. 2-propenamide, N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-, Compd. With Methanesulfonate (1:1)

10. N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide Methanesulfonate

11. Eq143 Mesylate

12. Eq-143 Mesylate

13. Unii-rz6i9wx68u

14. Almonertinib Mesilate [who-dd]

15. Ex-a6602

16. Hy-112823a

17. Cs-0066156

2.4 Create Date

2021-12-16

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₉N₇O₅S
Molecular Weight	621.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	621.27333854 g/mol
Monoisotopic Mass	621.27333854 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	916
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	2