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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxypyridin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxypyridin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(5-methoxy-2-pyridyl)methyl]-3-methyl-xanthine Formula: C22H27N7O3 MolecularWeight: 437.49488

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC=C(C=C4)OC)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC=C(C=C4)OC)C

InChI

InChI=1S/C22H27N7O3/c1-4-5-11-28-18-19(25-21(28)27-10-6-7-15(23)13-27)26(2)22(31)29(20(18)30)14-16-8-9-17(32-3)12-24-16/h8-9,12,15H,6-7,10-11,13-14,23H2,1-3H3