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NS 304

CAT: 0607-B7378-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7378-50Size:50 mg
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Description
prostacyclin IP1 receptor agonist
CAS Number
475086-01-2
Product Name Alternative
2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)-N-(methylsulfonyl)acetamide
Field of Research
GPCR G protein Prostanoid Receptors
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
O=C(COCCCCN(C1=NC(C2=CC=CC=C2)=C(C3=CC=CC=C3)N=C1)C(C)C)NS(=O)(C)=O
Molecular Formula
C26H32N4O4S
Molecular Weight
496.62
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

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
Loading 3D structure...
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

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