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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[[4-[(phenylmethyl)amino]-1H-quinazolin-4-yl]methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-[[4-(benzylamino)-1H-quinazolin-4-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]-1H-quinazolin-4-yl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-[[4-(benzylamino)-1H-quinazolin-4-yl]methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-[[4-(benzylamino)-1H-quinazolin-4-yl]methyl]-7-but-2-ynyl-3-methyl-xanthine Formula: C31H35N9O2 MolecularWeight: 565.6687

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4(C5=CC=CC=C5NC=N4)NCC6=CC=CC=C6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4(C5=CC=CC=C5NC=N4)NCC6=CC=CC=C6)C

InChI

InChI=1S/C31H35N9O2/c1-3-4-17-39-26-27(36-29(39)38-16-10-13-23(32)19-38)37(2)30(42)40(28(26)41)20-31(34-18-22-11-6-5-7-12-22)24-14-8-9-15-25(24)33-21-35-31/h5-9,11-12,14-15,21,23,34H,10,13,16-20,32H2,1-2H3,(H,33,35)