8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-pyridin-2-ylquinolin-2-yl)methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-pyridin-2-ylquinolin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[[4-(2-pyridyl)-2-quinolyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[[4-(2-pyridinyl)-2-quinolinyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-pyridin-2-ylquinolin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[[4-(2-pyridyl)-2-quinolyl]methyl]xanthine Formula: C30H30N8O2 MolecularWeight: 534.6116

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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=CC=CC=C5C(=C4)C6=CC=CC=N6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=C4)C6=CC=CC=N6)C

InChI

InChI=1S/C30H30N8O2/c1-3-4-16-37-26-27(34-29(37)36-15-9-10-20(31)18-36)35(2)30(40)38(28(26)39)19-21-17-23(24-12-7-8-14-32-24)22-11-5-6-13-25(22)33-21/h5-8,11-14,17,20H,9-10,15-16,18-19,31H2,1-2H3