5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C64H77BBrN13O8 — CID 167669983

About 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 167669983) has the molecular formula C64H77BBrN13O8 and a molecular weight of 1247.12 g/mol. Its IUPAC name is 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 167669983
• Molecular Formula: C64H77BBrN13O8
• Molecular Weight: 1247.12 g/mol
• Exact Mass: 1245.53
• IUPAC Name: 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: CC(C)(O)COc1cc(Br)n2c(C#N)cnc2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cc5ncc(C)n45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(B4OC(C)(C)C(C)(C)O4)cn2)C3)cn1
• InChI: InChI=1S/C29H34N6O3.C23H31BN4O3.C12H12BrN3O2/c1-19-12-30-27-11-24(38-18-29(2,3)36)10-25(35(19)27)21-6-7-26(31-14-21)33-16-22-9-23(17-33)34(22)15-20-5-8-28(37-4)32-13-20;1-22(2)23(3,4)31-24(30-22)17-7-8-20(25-12-17)27-14-18-10-19(15-27)28(18)13-16-6-9-21(29-5)26-11-16;1-12(2,17)7-18-9-3-10(13)16-8(5-14)6-15-11(16)4-9/h5-8,10-14,22-23,36H,9,15-18H2,1-4H3;6-9,11-12,18-19H,10,13-15H2,1-5H3;3-4,6,17H,7H2,1-2H3
• InChIKey: TYOQYDQVAONZKT-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 218.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.12
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 167669983) is 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(O)COc1cc(Br)n2c(C#N)cnc2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cc5ncc(C)n45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(B4OC(C)(C)C(C)(C)O4)cn2)C3)cn1.

What is the InChIKey of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is TYOQYDQVAONZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3.C23H31BN4O3.C12H12BrN3O2/c1-19-12-30-27-11-24(38-18-29(2,3)36)10-25(35(19)27)21-6-7-26(31-14-21)33-16-22-9-23(17-33)34(22)15-20-5-8-28(37-4)32-13-20;1-22(2)23(3,4)31-24(30-22)17-7-8-20(25-12-17)27-14-18-10-19(15-27)28(18)13-16-6-9-21(29-5)26-11-16;1-12(2,17)7-18-9-3-10(13)16-8(5-14)6-15-11(16)4-9/h5-8,10-14,22-23,36H,9,15-18H2,1-4H3;6-9,11-12,18-19H,10,13-15H2,1-5H3;3-4,6,17H,7H2,1-2H3.

What are the key properties of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1247.12 g/mol, XLogP of 8.09, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;1-[5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-methylimidazo[1,2-a]pyridin-7-yl]oxy-2-methylpropan-2-ol;6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 167669983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).