6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C25H28N6O3 — CID 139388250

About 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388250) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 139388250
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: COCCNC(CNCc1cnn(-c2cc(C)c(C#N)cn2)c1)c1ccc2c(c1C)COC2=O
• InChI: InChI=1S/C25H28N6O3/c1-16-8-24(29-12-19(16)9-26)31-14-18(11-30-31)10-27-13-23(28-6-7-33-3)20-4-5-21-22(17(20)2)15-34-25(21)32/h4-5,8,11-12,14,23,27-28H,6-7,10,13,15H2,1-3H3
• InChIKey: LAVLAACCZZTIQN-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 139388250) is 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is COCCNC(CNCc1cnn(-c2cc(C)c(C#N)cn2)c1)c1ccc2c(c1C)COC2=O.

What is the InChIKey of 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is LAVLAACCZZTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-8-24(29-12-19(16)9-26)31-14-18(11-30-31)10-27-13-23(28-6-7-33-3)20-4-5-21-22(17(20)2)15-34-25(21)32/h4-5,8,11-12,14,23,27-28H,6-7,10,13,15H2,1-3H3.

What are the key properties of 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).