N-[4-(4-azanyl-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-1H-indole-2-carboxamide ethanoate

Systemtic Name: N-[4-(4-azanyl-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-1H-indole-2-carboxamide ethanoate Openeye Name: N-[4-(4-amino-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-1H-indole-2-carboxamide acetate CAS Name: N-[4-[4-amino-1-(4-piperidin-1-iumyl)-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-1H-indole-2-carboxamide acetate IUPAC Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide acetate Traditional Name: N-[4-(4-amino-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-1H-indole-2-carboxamide acetate Formula: C28H30N8O4 MolecularWeight: 542.589

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)N)C4CC[NH2+]CC4)NC(=O)C5=CC6=CC=CC=C6N5

Isomeric SMILES

CC(=O)[O-].COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)N)C4CC[NH2+]CC4)NC(=O)C5=CC6=CC=CC=C6N5

InChI

InChI=1S/C26H26N8O2.C2H4O2/c1-36-21-13-16(6-7-19(21)32-26(35)20-12-15-4-2-3-5-18(15)31-20)23-22-24(27)29-14-30-25(22)34(33-23)17-8-10-28-11-9-17;1-2(3)4/h2-7,12-14,17,28,31H,8-11H2,1H3,(H,32,35)(H2,27,29,30);1H3,(H,3,4)