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Also known as: Ask120067, 1934259-00-3, N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide, Prj2ua27t7, Schembl17792773, Glxc-27333

Molecular Formula

C₂₉H₃₂ClN₇O₂

Molecular Weight

546.1 g/mol

InChI Key

QHPVTCLSVVUPOF-UHFFFAOYSA-N

FDA UNII

PRJ2UA27T7

1 2D Structure

Limertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

2.1.2 InChI

InChI=1S/C29H32ClN7O2/c1-6-27(38)33-23-16-24(26(39-5)17-25(23)37(4)14-13-36(2)3)34-29-31-18-22(30)28(35-29)32-21-12-11-19-9-7-8-10-20(19)15-21/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,38)(H2,31,32,34,35)

2.1.3 InChI Key

QHPVTCLSVVUPOF-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

PRJ2UA27T7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ask120067

2. 1934259-00-3

3. N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

4. Prj2ua27t7

5. Schembl17792773

6. Glxc-27333

7. Akos040754907

8. Ask-120067

9. Ms-30015

10. Hy-138751

11. Cs-0168076

12. G18197

13. 2-propenamide, N-(5-((5-chloro-4-(2-naphthalenylamino)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₂ClN₇O₂
Molecular Weight	546.1 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	94.6
Heavy Atom Count	39
Formal Charge	0
Complexity	789
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