5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine

C85H90BBrIN25O7 — CID 158571118

About 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine

5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine (PubChem CID 158571118) has the molecular formula C85H90BBrIN25O7 and a molecular weight of 1791.44 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine
• PubChem CID: 158571118
• Molecular Formula: C85H90BBrIN25O7
• Molecular Weight: 1791.44 g/mol
• Exact Mass: 1789.58
• IUPAC Name: 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine
• SMILES: C.C.CI.Cc1ccncc1-c1cnc2c(c1)c(-c1nc3ccncc3[nH]1)nn2C1CCCCO1.Cc1ccncc1-c1cnc2c(c1)c(C=O)nn2C1CCCCO1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4ccncc4[nH]3)c2c1.Cc1ccncc1B(O)O.Nc1ccncc1N.O=Cc1nn(C2CCCCO2)c2ncc(Br)cc12
• InChI: InChI=1S/C23H21N7O.C18H13N7.C18H18N4O2.C12H12BrN3O2.C6H8BNO2.C5H7N3.CH3I.2CH4/c1-14-5-7-24-12-17(14)15-10-16-21(22-27-18-6-8-25-13-19(18)28-22)29-30(23(16)26-11-15)20-4-2-3-9-31-20;1-10-2-4-19-8-13(10)11-6-12-16(24-25-17(12)21-7-11)18-22-14-3-5-20-9-15(14)23-18;1-12-5-6-19-10-15(12)13-8-14-16(11-23)21-22(18(14)20-9-13)17-4-2-3-7-24-17;13-8-5-9-10(7-17)15-16(12(9)14-6-8)11-3-1-2-4-18-11;1-5-2-3-8-4-6(5)7(9)10;6-4-1-2-8-3-5(4)7;1-2;;/h5-8,10-13,20H,2-4,9H2,1H3,(H,27,28);2-9H,1H3,(H,22,23)(H,21,24,25);5-6,8-11,17H,2-4,7H2,1H3;5-7,11H,1-4H2;2-4,9-10H,1H3;1-3H,7H2,(H2,6,8);1H3;2*1H4
• InChIKey: HSBZWIYVZCWNTE-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 435.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1791.44
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine?

The IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine (CID 158571118) is 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine.

What is the SMILES notation for 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine?

The canonical SMILES for 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine is C.C.CI.Cc1ccncc1-c1cnc2c(c1)c(-c1nc3ccncc3[nH]1)nn2C1CCCCO1.Cc1ccncc1-c1cnc2c(c1)c(C=O)nn2C1CCCCO1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4ccncc4[nH]3)c2c1.Cc1ccncc1B(O)O.Nc1ccncc1N.O=Cc1nn(C2CCCCO2)c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine?

The InChIKey is HSBZWIYVZCWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O.C18H13N7.C18H18N4O2.C12H12BrN3O2.C6H8BNO2.C5H7N3.CH3I.2CH4/c1-14-5-7-24-12-17(14)15-10-16-21(22-27-18-6-8-25-13-19(18)28-22)29-30(23(16)26-11-15)20-4-2-3-9-31-20;1-10-2-4-19-8-13(10)11-6-12-16(24-25-17(12)21-7-11)18-22-14-3-5-20-9-15(14)23-18;1-12-5-6-19-10-15(12)13-8-14-16(11-23)21-22(18(14)20-9-13)17-4-2-3-7-24-17;13-8-5-9-10(7-17)15-16(12(9)14-6-8)11-3-1-2-4-18-11;1-5-2-3-8-4-6(5)7(9)10;6-4-1-2-8-3-5(4)7;1-2;;/h5-8,10-13,20H,2-4,9H2,1H3,(H,27,28);2-9H,1H3,(H,22,23)(H,21,24,25);5-6,8-11,17H,2-4,7H2,1H3;5-7,11H,1-4H2;2-4,9-10H,1H3;1-3H,7H2,(H2,6,8);1H3;2*1H4.

What are the key properties of 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine?

5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine has a molecular weight of 1791.44 g/mol, XLogP of 15.36, 11 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;iodomethane;methane;(4-methyl-3-pyridinyl)boronic acid;5-(4-methyl-3-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridine-3,4-diamine is sourced from PubChem (CID 158571118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).