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Chemistry

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Also known as: 1365267-27-1, X-376, X-396, 7dr7jmb8bh, Chembl2376648, 6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-n-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

Molecular Formula

C₂₅H₂₅Cl₂FN₆O₃

Molecular Weight

547.4 g/mol

InChI Key

ONPGOSVDVDPBCY-CQSZACIVSA-N

FDA UNII

7DR7JMB8BH

X-396 has been used in trials studying the treatment of Advanced Solid Tumors and Non-small Cell Lung Cancer.

1 2D Structure

Ensartinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

2.1.2 InChI

InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1

2.1.3 InChI Key

ONPGOSVDVDPBCY-CQSZACIVSA-N

2.1.4 Canonical SMILES

CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C

2.1.5 Isomeric SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C

2.2 Other Identifiers

2.2.1 UNII

7DR7JMB8BH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-amino-5-((1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-n-(4-(4-methylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide

2. Ensartinib

3. X-396

2.3.2 Depositor-Supplied Synonyms

1. 1365267-27-1

2. X-376

3. X-396

4. 7dr7jmb8bh

5. Chembl2376648

6. 6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-n-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

7. 3-pyridazinecarboxamide, 6-amino-5-((1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-n-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)-

8. Unii-7dr7jmb8bh

9. Gtpl8959

10. Schembl15131466

11. Bcp07190

12. Ex-a2227

13. Bdbm50432894

14. Nsc800968

15. S6505

16. Zinc96258164

17. Cs-6077

18. Db13104

19. Nsc-800968

20. Example 18 [wo2012048259]

21. Ac-35751

22. Hy-16590

23. X376

24. X 396

25. X-376; X-396

26. Q27077191

2.4 Create Date

2012-05-14

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₅Cl₂FN₆O₃
Molecular Weight	547.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	546.1349222 g/mol
Monoisotopic Mass	546.1349222 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	784
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1