[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone

C36H51BN8O5 — CID 91299835

About [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone

[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone (PubChem CID 91299835) has the molecular formula C36H51BN8O5 and a molecular weight of 686.67 g/mol. Its IUPAC name is [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone
• PubChem CID: 91299835
• Molecular Formula: C36H51BN8O5
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.41
• IUPAC Name: [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone
• SMILES: Cc1c(B2OC(C)(C)C(C)(C)O2)c(CCc2cc(C(=O)c3nc4nc(N5CCC(N(C)C)CC5)ccc4[nH]3)ccn2)nn1C(O)OC(C)(C)C
• InChI: InChI=1S/C36H51BN8O5/c1-22-29(37-49-35(5,6)36(7,8)50-37)26(42-45(22)33(47)48-34(2,3)4)12-11-24-21-23(15-18-38-24)30(46)32-39-27-13-14-28(40-31(27)41-32)44-19-16-25(17-20-44)43(9)10/h13-15,18,21,25,33,47H,11-12,16-17,19-20H2,1-10H3,(H,39,40,41)
• InChIKey: MOXBPKXWMIGWIR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone?

The IUPAC name of [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone (CID 91299835) is [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone.

What is the SMILES notation for [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone?

The canonical SMILES for [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone is Cc1c(B2OC(C)(C)C(C)(C)O2)c(CCc2cc(C(=O)c3nc4nc(N5CCC(N(C)C)CC5)ccc4[nH]3)ccn2)nn1C(O)OC(C)(C)C.

What is the InChIKey of [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone?

The InChIKey is MOXBPKXWMIGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BN8O5/c1-22-29(37-49-35(5,6)36(7,8)50-37)26(42-45(22)33(47)48-34(2,3)4)12-11-24-21-23(15-18-38-24)30(46)32-39-27-13-14-28(40-31(27)41-32)44-19-16-25(17-20-44)43(9)10/h13-15,18,21,25,33,47H,11-12,16-17,19-20H2,1-10H3,(H,39,40,41).

What are the key properties of [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone?

[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone has a molecular weight of 686.67 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]ethyl]-4-pyridinyl]methanone is sourced from PubChem (CID 91299835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).