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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[[4-[(phenylmethyl)amino]quinazolin-2-yl]methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[[4-[(phenylmethyl)amino]-2-quinazolinyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-xanthine Formula: C31H33N9O2 MolecularWeight: 563.65282

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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)NCC6=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)NCC6=CC=CC=C6)C

InChI

InChI=1S/C31H33N9O2/c1-3-4-17-39-26-28(36-30(39)38-16-10-13-22(32)19-38)37(2)31(42)40(29(26)41)20-25-34-24-15-9-8-14-23(24)27(35-25)33-18-21-11-6-5-7-12-21/h5-9,11-12,14-15,22H,10,13,16-20,32H2,1-2H3,(H,33,34,35)