4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-3-nitro-benzamide Openeye Name: 4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-3-nitro-benzamide CAS Name: 4-[[4-(1-methyl-4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazinyl]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-3-nitrobenzamide Traditional Name: 4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazino]methyl]-3-nitro-benzamide Formula: C18H20N8O3 MolecularWeight: 396.4032

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)CC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)CC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C18H20N8O3/c1-23-17-14(9-22-23)18(21-11-20-17)25-6-4-24(5-7-25)10-13-3-2-12(16(19)27)8-15(13)26(28)29/h2-3,8-9,11H,4-7,10H2,1H3,(H2,19,27)