1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

C₉₉H₁₃₀BBrN₁₄O₁₀ — CID 157499932

About 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (PubChem CID 157499932) has the molecular formula C₉₉H₁₃₀BBrN₁₄O₁₀ and a molecular weight of 1766.93 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

Molecular Properties

• Compound Name: 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• PubChem CID: 157499932
• Molecular Formula: C₉₉H₁₃₀BBrN₁₄O₁₀
• Molecular Weight: 1766.93 g/mol
• Exact Mass: 1764.94
• IUPAC Name: 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• SMILES: C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(Br)c2)c1.CN1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
• InChI: InChI=1S/C46H57N7O4.C33H39BrN6O4.C19H30BNO2.CH4/c1-6-41-39(43(50-37-15-19-57-20-16-37)40-29-49-53(7-2)44(40)51-41)28-48-46(55)36-22-30(3)21-35(26-36)45(54)47-27-33-11-12-42(56-5)38(25-33)34-10-8-9-32(24-34)23-31-13-17-52(4)18-14-31;1-5-28-25(30(38-24-9-11-44-12-10-24)26-19-37-40(6-2)31(26)39-28)18-36-33(42)23-14-20(3)13-22(16-23)32(41)35-17-21-7-8-29(43-4)27(34)15-21;1-18(2)19(3,4)23-20(22-18)17-8-6-7-16(14-17)13-15-9-11-21(5)12-10-15;/h8-12,21-22,24-26,29,31,37H,6-7,13-20,23,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51);7-8,13-16,19,24H,5-6,9-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,38,39);6-8,14-15H,9-13H2,1-5H3;1H4
• InChIKey: BYHANHOZPJEVOE-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 263.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.93
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (CID 157499932) is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

What is the SMILES notation for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The canonical SMILES for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(Br)c2)c1.CN1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.

What is the InChIKey of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The InChIKey is BYHANHOZPJEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N7O4.C33H39BrN6O4.C19H30BNO2.CH4/c1-6-41-39(43(50-37-15-19-57-20-16-37)40-29-49-53(7-2)44(40)51-41)28-48-46(55)36-22-30(3)21-35(26-36)45(54)47-27-33-11-12-42(56-5)38(25-33)34-10-8-9-32(24-34)23-31-13-17-52(4)18-14-31;1-5-28-25(30(38-24-9-11-44-12-10-24)26-19-37-40(6-2)31(26)39-28)18-36-33(42)23-14-20(3)13-22(16-23)32(41)35-17-21-7-8-29(43-4)27(34)15-21;1-18(2)19(3,4)23-20(22-18)17-8-6-7-16(14-17)13-15-9-11-21(5)12-10-15;/h8-12,21-22,24-26,29,31,37H,6-7,13-20,23,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51);7-8,13-16,19,24H,5-6,9-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,38,39);6-8,14-15H,9-13H2,1-5H3;1H4.

What are the key properties of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine has a molecular weight of 1766.93 g/mol, XLogP of 16.38, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;methane;1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is sourced from PubChem (CID 157499932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157499932 — identifiers, structure, computed properties (public domain)

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