2-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]-5-bromanyl-benzenecarbonitrile

Systemtic Name: 2-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]-5-bromanyl-benzenecarbonitrile Openeye Name: 2-[[8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-purin-1-yl]methyl]-5-bromo-benzonitrile CAS Name: 2-[[8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-1-purinyl]methyl]-5-bromobenzonitrile IUPAC Name: 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzonitrile Traditional Name: 2-[[8-(3-aminopiperidino)-7-but-2-ynyl-2,6-diketo-3-methyl-purin-1-yl]methyl]-5-bromo-benzonitrile Formula: C23H24BrN7O2 MolecularWeight: 510.38636

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)C#N)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)C#N)C

InChI

InChI=1S/C23H24BrN7O2/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-18(26)14-29)28(2)23(33)31(21(19)32)13-15-7-8-17(24)11-16(15)12-25/h7-8,11,18H,5-6,9-10,13-14,26H2,1-2H3