1-[2-(3-butylphenyl)ethyl]-7-methylsulfanyl-pyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid

Systemtic Name: 1-[2-(3-butylphenyl)ethyl]-7-methylsulfanyl-pyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid Openeye Name: 1-[2-(3-butylphenyl)ethyl]-7-methylsulfanyl-pyrrolo[1,2-a]pyrazin-6-amine; malonic acid CAS Name: 1-[2-(3-butylphenyl)ethyl]-7-(methylthio)-6-pyrrolo[1,2-a]pyrazinamine; propanedioic acid IUPAC Name: 1-[2-(3-butylphenyl)ethyl]-7-methylsulfanylpyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid Traditional Name: [1-[2-(3-butylphenyl)ethyl]-7-(methylthio)pyrrolo[1,2-a]pyrazin-6-yl]amine; malonic acid Formula: C43H54N6O4S2 MolecularWeight: 783.05666

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC(=C1)CCC2=NC=CN3C2=CC(=C3N)SC.CCCCC1=CC=CC(=C1)CCC2=NC=CN3C2=CC(=C3N)SC.C(C(=O)O)C(=O)O

Isomeric SMILES

CCCCC1=CC=CC(=C1)CCC2=NC=CN3C2=CC(=C3N)SC.CCCCC1=CC=CC(=C1)CCC2=NC=CN3C2=CC(=C3N)SC.C(C(=O)O)C(=O)O

InChI

InChI=1S/2C20H25N3S.C3H4O4/c2*1-3-4-6-15-7-5-8-16(13-15)9-10-17-18-14-19(24-2)20(21)23(18)12-11-22-17;4-2(5)1-3(6)7/h2*5,7-8,11-14H,3-4,6,9-10,21H2,1-2H3;1H2,(H,4,5)(H,6,7)