7-but-2-ynyl-1-methyl-2-[(3-methylsulfanylphenyl)amino]-8-piperazin-1-yl-purin-6-one

Systemtic Name: 7-but-2-ynyl-1-methyl-2-[(3-methylsulfanylphenyl)amino]-8-piperazin-1-yl-purin-6-one Openeye Name: 7-but-2-ynyl-1-methyl-2-(3-methylsulfanylanilino)-8-piperazin-1-yl-purin-6-one CAS Name: 7-but-2-ynyl-1-methyl-2-[3-(methylthio)anilino]-8-(1-piperazinyl)-6-purinone IUPAC Name: 7-but-2-ynyl-1-methyl-2-(3-methylsulfanylanilino)-8-piperazin-1-ylpurin-6-one Traditional Name: 7-but-2-ynyl-1-methyl-2-[3-(methylthio)anilino]-8-piperazino-purin-6-one Formula: C21H25N7OS MolecularWeight: 423.5345

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)C)NC3=CC(=CC=C3)SC)N=C1N4CCNCC4

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)C)NC3=CC(=CC=C3)SC)N=C1N4CCNCC4

InChI

InChI=1S/C21H25N7OS/c1-4-5-11-28-17-18(25-21(28)27-12-9-22-10-13-27)24-20(26(2)19(17)29)23-15-7-6-8-16(14-15)30-3/h6-8,14,22H,9-13H2,1-3H3,(H,23,24)