2-[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]ethanoylamino]-N-phenethyl-benzamide

Systemtic Name: 2-[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]ethanoylamino]-N-phenethyl-benzamide Openeye Name: 2-[[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]acetyl]amino]-N-phenethyl-benzamide CAS Name: 2-[[2-[4-(1-methyl-4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-N-phenethylbenzamide IUPAC Name: 2-[[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]acetyl]amino]-N-phenethylbenzamide Traditional Name: 2-[[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]acetyl]amino]-N-phenethyl-benzamide Formula: C27H31N8O2+ MolecularWeight: 499.58744

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=N1)C(=NC=N2)N3CC[NH+](CC3)CC(=O)NC4=CC=CC=C4C(=O)NCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=N1)C(=NC=N2)N3CC[NH+](CC3)CC(=O)NC4=CC=CC=C4C(=O)NCCC5=CC=CC=C5

InChI

InChI=1S/C27H30N8O2/c1-33-25-22(17-31-33)26(30-19-29-25)35-15-13-34(14-16-35)18-24(36)32-23-10-6-5-9-21(23)27(37)28-12-11-20-7-3-2-4-8-20/h2-10,17,19H,11-16,18H2,1H3,(H,28,37)(H,32,36)/p+1