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CAS 475086-75-0 manufacturers and suppliers on PharmaCompass

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PKBSUZWFQXNCSI-UHFFFAOYSA-N
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

PKBSUZWFQXNCSI-UHFFFAOYSA-N

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 Weight 361.5 g/mol
Molecular Formula C23H27N3O
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass361.215412493 g/mol
Monoisotopic Mass361.215412493 g/mol
Topological Polar Surface Area49.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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