8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(2,3-dimethylquinoxalin-5-yl)methyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(2,3-dimethylquinoxalin-5-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(2,3-dimethylquinoxalin-5-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(2,3-dimethyl-5-quinoxalinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,3-dimethylquinoxalin-5-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(2,3-dimethylquinoxalin-5-yl)methyl]-3-methyl-xanthine Formula: C26H30N8O2 MolecularWeight: 486.5688

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C5C(=CC=C4)N=C(C(=N5)C)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C5C(=CC=C4)N=C(C(=N5)C)C)C

InChI

InChI=1S/C26H30N8O2/c1-5-6-13-33-22-23(30-25(33)32-12-8-10-19(27)15-32)31(4)26(36)34(24(22)35)14-18-9-7-11-20-21(18)29-17(3)16(2)28-20/h7,9,11,19H,8,10,12-15,27H2,1-4H3