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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(3-fluoranylpyridin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(3-fluoro-2-pyridyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(3-fluoro-2-pyridinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-fluoropyridin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(3-fluoro-2-pyridyl)methyl]-3-methyl-xanthine Formula: C21H24FN7O2 MolecularWeight: 425.459363

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24FN7O2/c1-3-4-11-28-17-18(25-20(28)27-10-6-7-14(23)12-27)26(2)21(31)29(19(17)30)13-16-15(22)8-5-9-24-16/h5,8-9,14H,6-7,10-13,23H2,1-2H3