6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile

C22H21N7OS — CID 67098575

About 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile

6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 67098575) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile
• PubChem CID: 67098575
• Molecular Formula: C22H21N7OS
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.15
• IUPAC Name: 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile
• SMILES: Cc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(-c3cccs3)c2C#N)cn1
• InChI: InChI=1S/C22H21N7OS/c1-14-5-6-16(13-25-14)30-8-7-24-22-18(12-23)17(19-4-3-9-31-19)11-20(27-22)26-21-10-15(2)28-29-21/h3-6,9-11,13H,7-8H2,1-2H3,(H3,24,26,27,28,29)
• InChIKey: OOBQZYKVHDCOIU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 111.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile?

The IUPAC name of 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile (CID 67098575) is 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile?

The canonical SMILES for 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile is Cc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(-c3cccs3)c2C#N)cn1.

What is the InChIKey of 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile?

The InChIKey is OOBQZYKVHDCOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-14-5-6-16(13-25-14)30-8-7-24-22-18(12-23)17(19-4-3-9-31-19)11-20(27-22)26-21-10-15(2)28-29-21/h3-6,9-11,13H,7-8H2,1-2H3,(H3,24,26,27,28,29).

What are the key properties of 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile?

6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 431.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]-4-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 67098575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).