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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[(2-methyl-4-quinazolinyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]xanthine Formula: C25H28N8O2 MolecularWeight: 472.54222

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=NC(=NC5=CC=CC=C54)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=NC5=CC=CC=C54)C)C

InChI

InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-18-10-6-7-11-19(18)27-16(2)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3