1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

C40H60BBrN8O4 — CID 158658282

About 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 158658282) has the molecular formula C40H60BBrN8O4 and a molecular weight of 807.69 g/mol. Its IUPAC name is 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• PubChem CID: 158658282
• Molecular Formula: C40H60BBrN8O4
• Molecular Weight: 807.69 g/mol
• Exact Mass: 806.40
• IUPAC Name: 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• SMILES: CC(C)(O)Cn1c(N)nc2cc(Br)ccc21.CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN1CC=C(c2ccc3c(c2)nc(N)n3CC(C)(C)O)CC1
• InChI: InChI=1S/C17H24N4O.C12H22BNO2.C11H14BrN3O/c1-17(2,22)11-21-15-5-4-13(10-14(15)19-16(21)18)12-6-8-20(3)9-7-12;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-11(2,16)6-15-9-4-3-7(12)5-8(9)14-10(15)13/h4-6,10,22H,7-9,11H2,1-3H3,(H2,18,19);6H,7-9H2,1-5H3;3-5,16H,6H2,1-2H3,(H2,13,14)
• InChIKey: ICKSZMQCUUTCIO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 153.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The IUPAC name of 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 158658282) is 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The canonical SMILES for 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CC(C)(O)Cn1c(N)nc2cc(Br)ccc21.CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN1CC=C(c2ccc3c(c2)nc(N)n3CC(C)(C)O)CC1.

What is the InChIKey of 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The InChIKey is ICKSZMQCUUTCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.C12H22BNO2.C11H14BrN3O/c1-17(2,22)11-21-15-5-4-13(10-14(15)19-16(21)18)12-6-8-20(3)9-7-12;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-11(2,16)6-15-9-4-3-7(12)5-8(9)14-10(15)13/h4-6,10,22H,7-9,11H2,1-3H3,(H2,18,19);6H,7-9H2,1-5H3;3-5,16H,6H2,1-2H3,(H2,13,14).

What are the key properties of 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 807.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 158658282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).