2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate

C102H132BBrN16O14 — CID 158369659

About 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate

2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 158369659) has the molecular formula C102H132BBrN16O14 and a molecular weight of 1896.99 g/mol. Its IUPAC name is 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
• PubChem CID: 158369659
• Molecular Formula: C102H132BBrN16O14
• Molecular Weight: 1896.99 g/mol
• Exact Mass: 1894.94
• IUPAC Name: 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(Br)c2)n1
• InChI: InChI=1S/C48H60N8O6.C31H36BrN7O4.C23H36BNO4/c1-7-39-37(43(52-35-19-23-61-24-20-35)38-30-51-56(8-2)44(38)54-39)29-50-46(58)41-14-10-13-40(53-41)45(57)49-28-33-15-16-42(60-6)36(27-33)34-12-9-11-32(26-34)25-31-17-21-55(22-18-31)47(59)62-48(3,4)5;1-4-24-21(28(36-20-11-13-43-14-12-20)22-18-35-39(5-2)29(22)38-24)17-34-31(41)26-8-6-7-25(37-26)30(40)33-16-19-9-10-27(42-3)23(32)15-19;1-21(2,3)27-20(26)25-13-11-17(12-14-25)15-18-9-8-10-19(16-18)24-28-22(4,5)23(6,7)29-24/h9-16,26-27,30-31,35H,7-8,17-25,28-29H2,1-6H3,(H,49,57)(H,50,58)(H,52,54);6-10,15,18,20H,4-5,11-14,16-17H2,1-3H3,(H,33,40)(H,34,41)(H,36,38);8-10,16-17H,11-15H2,1-7H3
• InChIKey: GULLYYGYCOBSNK-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 342.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.99
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?

The IUPAC name of 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate (CID 158369659) is 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(Br)c2)n1.

What is the InChIKey of 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?

The InChIKey is GULLYYGYCOBSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N8O6.C31H36BrN7O4.C23H36BNO4/c1-7-39-37(43(52-35-19-23-61-24-20-35)38-30-51-56(8-2)44(38)54-39)29-50-46(58)41-14-10-13-40(53-41)45(57)49-28-33-15-16-42(60-6)36(27-33)34-12-9-11-32(26-34)25-31-17-21-55(22-18-31)47(59)62-48(3,4)5;1-4-24-21(28(36-20-11-13-43-14-12-20)22-18-35-39(5-2)29(22)38-24)17-34-31(41)26-8-6-7-25(37-26)30(40)33-16-19-9-10-27(42-3)23(32)15-19;1-21(2,3)27-20(26)25-13-11-17(12-14-25)15-18-9-8-10-19(16-18)24-28-22(4,5)23(6,7)29-24/h9-16,26-27,30-31,35H,7-8,17-25,28-29H2,1-6H3,(H,49,57)(H,50,58)(H,52,54);6-10,15,18,20H,4-5,11-14,16-17H2,1-3H3,(H,33,40)(H,34,41)(H,36,38);8-10,16-17H,11-15H2,1-7H3.

What are the key properties of 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?

2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 1896.99 g/mol, XLogP of 16.53, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3-bromo-4-methoxyphenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;tert-butyl 4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158369659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).