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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(4-cyclopropylquinazolin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(4-cyclopropylquinazolin-2-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(4-cyclopropyl-2-quinazolinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-cyclopropylquinazolin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[(4-cyclopropylquinazolin-2-yl)methyl]-3-methyl-xanthine Formula: C27H30N8O2 MolecularWeight: 498.5795

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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(=N4)C6CC6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C6CC6)C

InChI

InChI=1S/C27H30N8O2/c1-3-4-14-34-23-24(31-26(34)33-13-7-8-18(28)15-33)32(2)27(37)35(25(23)36)16-21-29-20-10-6-5-9-19(20)22(30-21)17-11-12-17/h5-6,9-10,17-18H,7-8,11-16,28H2,1-2H3