3-[9-(3-methoxypropyl)-2-(2-thiophen-2-ylethylamino)purin-8-yl]benzenecarbonitrile

Systemtic Name: 3-[9-(3-methoxypropyl)-2-(2-thiophen-2-ylethylamino)purin-8-yl]benzenecarbonitrile Openeye Name: 3-[9-(3-methoxypropyl)-2-[2-(2-thienyl)ethylamino]purin-8-yl]benzonitrile CAS Name: 3-[9-(3-methoxypropyl)-2-(2-thiophen-2-ylethylamino)-8-purinyl]benzonitrile IUPAC Name: 3-[9-(3-methoxypropyl)-2-(2-thiophen-2-ylethylamino)purin-8-yl]benzonitrile Traditional Name: 3-[9-(3-methoxypropyl)-2-[2-(2-thienyl)ethylamino]purin-8-yl]benzonitrile Formula: C22H22N6OS MolecularWeight: 418.51468

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C(=NC2=CN=C(N=C21)NCCC3=CC=CS3)C4=CC=CC(=C4)C#N

Isomeric SMILES

COCCCN1C(=NC2=CN=C(N=C21)NCCC3=CC=CS3)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C22H22N6OS/c1-29-11-4-10-28-20(17-6-2-5-16(13-17)14-23)26-19-15-25-22(27-21(19)28)24-9-8-18-7-3-12-30-18/h2-3,5-7,12-13,15H,4,8-11H2,1H3,(H,24,25,27)