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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-1-[(8-azanylquinolin-2-yl)methyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-[(8-amino-2-quinolyl)methyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-1-[(8-amino-2-quinolinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-[(8-aminoquinolin-2-yl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-[(8-amino-2-quinolyl)methyl]-7-but-2-ynyl-3-methyl-xanthine Formula: C25H28N8O2 MolecularWeight: 472.54222

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=C(C=CC=C5N)C=C4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=C(C=CC=C5N)C=C4)C

InChI

InChI=1S/C25H28N8O2/c1-3-4-13-32-21-22(29-24(32)31-12-6-8-17(26)14-31)30(2)25(35)33(23(21)34)15-18-11-10-16-7-5-9-19(27)20(16)28-18/h5,7,9-11,17H,6,8,12-15,26-27H2,1-2H3