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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-(2-chlorobenzyl)-3-methyl-xanthine Formula: C22H25ClN6O2 MolecularWeight: 440.9259

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4Cl)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4Cl)C

InChI

InChI=1S/C22H25ClN6O2/c1-3-4-12-28-18-19(25-21(28)27-11-7-9-16(24)14-27)26(2)22(31)29(20(18)30)13-15-8-5-6-10-17(15)23/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3