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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid

C80H90BBrN12O12 — CID 159263828

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid (PubChem CID 159263828) has the molecular formula C80H90BBrN12O12 and a molecular weight of 1502.39 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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid.

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid
• PubChem CID: 159263828
• Molecular Formula: C80H90BBrN12O12
• Molecular Weight: 1502.39 g/mol
• Exact Mass: 1500.61
• 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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(Br)c2)c1.O=Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C40H44N6O5.C33H39BrN6O4.C7H7BO3/c1-5-35-33(37(44-31-12-14-51-15-13-31)34-23-43-46(6-2)38(34)45-35)22-42-40(49)30-17-25(3)16-29(20-30)39(48)41-21-26-10-11-36(50-4)32(19-26)28-9-7-8-27(18-28)24-47;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;9-5-6-2-1-3-7(4-6)8(10)11/h7-11,16-20,23-24,31H,5-6,12-15,21-22H2,1-4H3,(H,41,48)(H,42,49)(H,44,45);7-8,13-16,19,24H,5-6,9-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,38,39);1-5,10-11H
• InChIKey: KWVPUDPCJLOOQE-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 313.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.39
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid (CID 159263828) 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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid.

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(Br)c2)c1.O=Cc1cccc(B(O)O)c1.

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

The InChIKey is KWVPUDPCJLOOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5.C33H39BrN6O4.C7H7BO3/c1-5-35-33(37(44-31-12-14-51-15-13-31)34-23-43-46(6-2)38(34)45-35)22-42-40(49)30-17-25(3)16-29(20-30)39(48)41-21-26-10-11-36(50-4)32(19-26)28-9-7-8-27(18-28)24-47;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;9-5-6-2-1-3-7(4-6)8(10)11/h7-11,16-20,23-24,31H,5-6,12-15,21-22H2,1-4H3,(H,41,48)(H,42,49)(H,44,45);7-8,13-16,19,24H,5-6,9-12,17-18H2,1-4H3,(H,35,41)(H,36,42)(H,38,39);1-5,10-11H.

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid?

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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid has a molecular weight of 1502.39 g/mol, XLogP of 10.98, 26 rotatable bonds, 8 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-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;(3-formylphenyl)boronic acid is sourced from PubChem (CID 159263828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).