CAS 475086-75-0

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Also known as: 475086-75-0, Selexipag intermediate, 4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butan-1-ol, 4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]-1-butanol, 4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butan-1-ol, 4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]-1-butanol

Molecular Formula

C₂₃H₂₇N₃O

Molecular Weight

361.5 g/mol

InChI Key

PKBSUZWFQXNCSI-UHFFFAOYSA-N

1 2D Structure

CAS 475086-75-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butan-1-ol

2.1.2 InChI

InChI=1S/C23H27N3O/c1-18(2)26(15-9-10-16-27)21-17-24-22(19-11-5-3-6-12-19)23(25-21)20-13-7-4-8-14-20/h3-8,11-14,17-18,27H,9-10,15-16H2,1-2H3

2.1.3 InChI Key

PKBSUZWFQXNCSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N(CCCCO)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 475086-75-0

2. Selexipag Intermediate

3. 4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butan-1-ol

4. 4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]-1-butanol

5. 4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butan-1-ol

6. 4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]-1-butanol

7. 4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)-1-butanol

8. 4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]-1-butanol

9. Schembl2132049

10. Amy25406

11. Bcp15533

12. Cs-m3070

13. Zinc118114414

14. As-57814

15. Db-123206

16. 4-[n-(5,6-diphenylpyrazin-2-yl)-n-isopropylamino]-1-butanol

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇N₃O
Molecular Weight	361.5 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	361.215412493 g/mol
Monoisotopic Mass	361.215412493 g/mol
Topological Polar Surface Area	49.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	404
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