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Selexipag

CAT: 1489-S4050-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1489-S4050-01Size:10 mg
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CAS Number
475086-01-2
Purity
0.98

Chemical Information

Selexipag

Selexipag is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as a vasodilator agent, a prodrug, a platelet aggregation inhibitor, an orphan drug and a prostacyclin receptor agonist. It is an ether, a monocarboxylic acid amide, an aromatic amine, a member of pyrazines, a tertiary amino compound and a N-sulfonylcarboxamide. It is functionally related to an ACT-333679.

CAS Number475086-01-2
PubChem CID9913767
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide
Molecular FormulaC26H32N4O4S
Molecular Weight496.6
XLogP3.8
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count35
Formal Charge0
Complexity730
SMILES
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
InChIKey
QXWZQTURMXZVHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Selexipag
CAS: 475086-01-2
CID: 9913767
Formula: C26H32N4O4S
MW: 496.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass496.21442669
Monoisotopic Mass496.21442669
Topological Polar Surface Area110 Ų
Heavy Atom Count35
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
S3726-5mgSelexipag
466013Selexipag-d8
TMIH-0520-01Selexipag-d7
HY-14870R-01Selexipag (Standard)
466012-01Selexipag-d10

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