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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(6-pyridin-2-ylpyridin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[[6-(2-pyridyl)-2-pyridyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[[6-(2-pyridinyl)-2-pyridinyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(6-pyridin-2-ylpyridin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[[6-(2-pyridyl)-2-pyridyl]methyl]xanthine Formula: C26H28N8O2 MolecularWeight: 484.55292

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC(=N4)C5=CC=CC=N5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC(=N4)C5=CC=CC=N5)C

InChI

InChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-9-18(27)16-32)31(2)26(36)34(24(22)35)17-19-10-7-12-21(29-19)20-11-5-6-13-28-20/h5-7,10-13,18H,8-9,14-17,27H2,1-2H3