2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C100H115BN16O15Si2 — CID 158156061

About 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 158156061) has the molecular formula C100H115BN16O15Si2 and a molecular weight of 1848.10 g/mol. Its IUPAC name is 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• PubChem CID: 158156061
• Molecular Formula: C100H115BN16O15Si2
• Molecular Weight: 1848.10 g/mol
• Exact Mass: 1846.84
• IUPAC Name: 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• SMILES: CCN(CC)C(=O)c1cc(-c2cnc3n[nH]c(-c4ccccc4OC)c3c2)ccc1N.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C31H38N4O6Si.C25H36BN3O4Si.C24H25N5O2.C20H16N4O3/c1-31(2,3)41-30(38)33-25-13-12-20(16-23(25)29(36)37)21-17-24-27(22-10-8-9-11-26(22)39-4)34-35(28(24)32-18-21)19-40-14-15-42(5,6)7;1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8;1-4-29(5-2)24(30)18-12-15(10-11-20(18)25)16-13-19-22(27-28-23(19)26-14-16)17-8-6-7-9-21(17)31-3;1-27-17-5-3-2-4-13(17)18-15-9-12(10-22-19(15)24-23-18)11-6-7-16(21)14(8-11)20(25)26/h8-13,16-18H,14-15,19H2,1-7H3,(H,33,38)(H,36,37);9-12,15-16H,13-14,17H2,1-8H3;6-14H,4-5,25H2,1-3H3,(H,26,27,28);2-10H,21H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: FVRWESUBJGFBCJ-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 403.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.10
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The IUPAC name of 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 158156061) is 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

What is the SMILES notation for 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The canonical SMILES for 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CCN(CC)C(=O)c1cc(-c2cnc3n[nH]c(-c4ccccc4OC)c3c2)ccc1N.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

The InChIKey is FVRWESUBJGFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6Si.C25H36BN3O4Si.C24H25N5O2.C20H16N4O3/c1-31(2,3)41-30(38)33-25-13-12-20(16-23(25)29(36)37)21-17-24-27(22-10-8-9-11-26(22)39-4)34-35(28(24)32-18-21)19-40-14-15-42(5,6)7;1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8;1-4-29(5-2)24(30)18-12-15(10-11-20(18)25)16-13-19-22(27-28-23(19)26-14-16)17-8-6-7-9-21(17)31-3;1-27-17-5-3-2-4-13(17)18-15-9-12(10-22-19(15)24-23-18)11-6-7-16(21)14(8-11)20(25)26/h8-13,16-18H,14-15,19H2,1-7H3,(H,33,38)(H,36,37);9-12,15-16H,13-14,17H2,1-8H3;6-14H,4-5,25H2,1-3H3,(H,26,27,28);2-10H,21H2,1H3,(H,25,26)(H,22,23,24).

What are the key properties of 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?

2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 1848.10 g/mol, XLogP of 19.80, 28 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N,N-diethyl-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 158156061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).