6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C57H56BBrN12O2 — CID 165090620

About 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 165090620) has the molecular formula C57H56BBrN12O2 and a molecular weight of 1031.87 g/mol. Its IUPAC name is 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 165090620
• Molecular Formula: C57H56BBrN12O2
• Molecular Weight: 1031.87 g/mol
• Exact Mass: 1030.39
• IUPAC Name: 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: C.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Cc1nc2ncc(-c3ccc4ncc(C#N)c(NC(C)c5ccccc5)c4c3)cc2[nH]1.Cc1nc2ncc(Br)cc2[nH]1
• InChI: InChI=1S/C25H20N6.C24H26BN3O2.C7H6BrN3.CH4/c1-15(17-6-4-3-5-7-17)29-24-20(12-26)14-27-22-9-8-18(10-21(22)24)19-11-23-25(28-13-19)31-16(2)30-23;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-4-10-6-2-5(8)3-9-7(6)11-4;/h3-11,13-15H,1-2H3,(H,27,29)(H,28,30,31);6-13,15-16H,1-5H3,(H,27,28);2-3H,1H3,(H,9,10,11);1H4
• InChIKey: WQETXADQDTUUCH-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 199.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.87
LogP ≤ 5	12.77
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 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 165090620) is 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is C.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Cc1nc2ncc(-c3ccc4ncc(C#N)c(NC(C)c5ccccc5)c4c3)cc2[nH]1.Cc1nc2ncc(Br)cc2[nH]1.

What is the InChIKey of 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is WQETXADQDTUUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6.C24H26BN3O2.C7H6BrN3.CH4/c1-15(17-6-4-3-5-7-17)29-24-20(12-26)14-27-22-9-8-18(10-21(22)24)19-11-23-25(28-13-19)31-16(2)30-23;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-4-10-6-2-5(8)3-9-7(6)11-4;/h3-11,13-15H,1-2H3,(H,27,29)(H,28,30,31);6-13,15-16H,1-5H3,(H,27,28);2-3H,1H3,(H,9,10,11);1H4.

What are the key properties of 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1031.87 g/mol, XLogP of 12.77, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;methane;6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 165090620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).