N-[4-(4-azanyl-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-5-methylsulfonyl-1H-indole-2-carboxamide

Systemtic Name: N-[4-(4-azanyl-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-5-methylsulfonyl-1H-indole-2-carboxamide Openeye Name: N-[4-(4-amino-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-5-methylsulfonyl-1H-indole-2-carboxamide CAS Name: N-[4-[4-amino-1-(4-piperidin-1-iumyl)-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-5-methylsulfonyl-1H-indole-2-carboxamide IUPAC Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methylsulfonyl-1H-indole-2-carboxamide Traditional Name: N-[4-(4-amino-1-piperidin-1-ium-4-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]-5-mesyl-1H-indole-2-carboxamide Formula: C27H29N8O4S+ MolecularWeight: 561.63536

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)N)C4CC[NH2+]CC4)NC(=O)C5=CC6=C(N5)C=CC(=C6)S(=O)(=O)C

Isomeric SMILES

COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)N)C4CC[NH2+]CC4)NC(=O)C5=CC6=C(N5)C=CC(=C6)S(=O)(=O)C

InChI

InChI=1S/C27H28N8O4S/c1-39-22-13-15(24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17)3-5-20(22)33-27(36)21-12-16-11-18(40(2,37)38)4-6-19(16)32-21/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31)/p+1