2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C59H64BBrN8O4 — CID 164949630

About 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 164949630) has the molecular formula C59H64BBrN8O4 and a molecular weight of 1039.93 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 164949630
• Molecular Formula: C59H64BBrN8O4
• Molecular Weight: 1039.93 g/mol
• Exact Mass: 1038.43
• IUPAC Name: 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: C.CC(C)(O)c1cncc(Br)c1.CC(Nc1c(C#N)cnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
• InChI: InChI=1S/C26H24N4O.C24H26BN3O2.C8H10BrNO.CH4/c1-17(18-7-5-4-6-8-18)30-25-21(13-27)15-29-24-10-9-19(12-23(24)25)20-11-22(16-28-14-20)26(2,3)31;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;1-8(2,11)6-3-7(9)5-10-4-6;/h4-12,14-17,31H,1-3H3,(H,29,30);6-13,15-16H,1-5H3,(H,27,28);3-5,11H,1-2H3;1H4
• InChIKey: AIRYFVSTJPHFAL-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 182.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.93
LogP ≤ 5	12.86
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 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 164949630) is 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is C.CC(C)(O)c1cncc(Br)c1.CC(Nc1c(C#N)cnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.

What is the InChIKey of 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is AIRYFVSTJPHFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O.C24H26BN3O2.C8H10BrNO.CH4/c1-17(18-7-5-4-6-8-18)30-25-21(13-27)15-29-24-10-9-19(12-23(24)25)20-11-22(16-28-14-20)26(2,3)31;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;1-8(2,11)6-3-7(9)5-10-4-6;/h4-12,14-17,31H,1-3H3,(H,29,30);6-13,15-16H,1-5H3,(H,27,28);3-5,11H,1-2H3;1H4.

What are the key properties of 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1039.93 g/mol, XLogP of 12.86, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-pyridinyl)propan-2-ol;6-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 164949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).