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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylazanylquinazolin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-[(4-anilinoquinazolin-2-yl)methyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-1-[(4-anilino-2-quinazolinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-[(4-anilinoquinazolin-2-yl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-[(4-anilinoquinazolin-2-yl)methyl]-7-but-2-ynyl-3-methyl-xanthine Formula: C30H31N9O2 MolecularWeight: 549.62624

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=NC5=CC=CC=C5C(=N4)NC6=CC=CC=C6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)NC6=CC=CC=C6)C

InChI

InChI=1S/C30H31N9O2/c1-3-4-17-38-25-27(35-29(38)37-16-10-11-20(31)18-37)36(2)30(41)39(28(25)40)19-24-33-23-15-9-8-14-22(23)26(34-24)32-21-12-6-5-7-13-21/h5-9,12-15,20H,10-11,16-19,31H2,1-2H3,(H,32,33,34)