5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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

C57H54BBrN10O4 — CID 165043303

About 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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

5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 165043303) has the molecular formula C57H54BBrN10O4 and a molecular weight of 1033.84 g/mol. Its IUPAC name is 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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: 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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: 165043303
• Molecular Formula: C57H54BBrN10O4
• Molecular Weight: 1033.84 g/mol
• Exact Mass: 1032.36
• IUPAC Name: 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.COc1ncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)cc1C#N.COc1ncc(Br)cc1C#N
• InChI: InChI=1S/C25H19N5O.C24H26BN3O2.C7H5BrN2O.CH4/c1-16(17-6-4-3-5-7-17)30-24-21(13-27)15-28-23-9-8-18(11-22(23)24)20-10-19(12-26)25(31-2)29-14-20;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;1-11-7-5(3-9)2-6(8)4-10-7;/h3-11,14-16H,1-2H3,(H,28,30);6-13,15-16H,1-5H3,(H,27,28);2,4H,1H3;1H4
• InChIKey: OMJAZVKXLAIFSL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 207.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.84
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 165043303) is 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.COc1ncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)cc1C#N.COc1ncc(Br)cc1C#N.

What is the InChIKey of 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 OMJAZVKXLAIFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O.C24H26BN3O2.C7H5BrN2O.CH4/c1-16(17-6-4-3-5-7-17)30-24-21(13-27)15-28-23-9-8-18(11-22(23)24)20-10-19(12-26)25(31-2)29-14-20;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;1-11-7-5(3-9)2-6(8)4-10-7;/h3-11,14-16H,1-2H3,(H,28,30);6-13,15-16H,1-5H3,(H,27,28);2,4H,1H3;1H4.

What are the key properties of 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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?

5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 1033.84 g/mol, XLogP of 12.16, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-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 165043303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).