Seralutinib

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Also known as: 1619931-27-9, Gb002, (s)-n-(3-(1-((6-(3,4-dimethoxyphenyl)pyrazin-2-yl)amino)ethyl)phenyl)-5-methylnicotinamide, Pk-10571, Seralutinib [usan], Gb-002

Molecular Formula

C₂₇H₂₇N₅O₃

Molecular Weight

469.5 g/mol

InChI Key

JHJNPOSPVGRIAN-SFHVURJKSA-N

FDA UNII

3P63ZTE3OY

1 2D Structure

Seralutinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1

2.1.3 InChI Key

JHJNPOSPVGRIAN-SFHVURJKSA-N

2.1.4 Canonical SMILES

CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)C(C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC

2.1.5 Isomeric SMILES

CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)[C@H](C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC

2.2 Other Identifiers

2.2.1 UNII

3P63ZTE3OY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1619931-27-9

2. Gb002

3. (s)-n-(3-(1-((6-(3,4-dimethoxyphenyl)pyrazin-2-yl)amino)ethyl)phenyl)-5-methylnicotinamide

4. Pk-10571

5. Seralutinib [usan]

6. Gb-002

7. 3p63zte3oy

8. N-[3-[(1s)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

9. 3-pyridinecarboxamide, N-(3-((1s)-1-((6-(3,4-dimethoxyphenyl)-2-pyrazinyl)amino)ethyl)phenyl)-5-methyl-

10. Seralutinib [inn]

11. Unii-3p63zte3oy

12. Seralutinib [who-dd]

13. Chembl4650333

14. Schembl17324860

15. Gtpl10618

16. Ex-a5138

17. Who 11243

18. At11371

19. Pk10571

20. Structure 2a [wo2014110200a1]

21. Hy-109190

22. Cs-0116463

23. N-(3-((1s)-1-((6-(3,4-dimethoxyphenyl)-2-pyrazinyl)amino)ethyl)phenyl)-5-methyl-3-pyridinecarboxamide

2.4 Create Date

2015-03-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₇N₅O₃
Molecular Weight	469.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	469.21138974 g/mol
Monoisotopic Mass	469.21138974 g/mol
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	667
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