2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

C26H32N6O2S — CID 23150975

About 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 23150975) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
• PubChem CID: 23150975
• Molecular Formula: C26H32N6O2S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
• SMILES: Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CNCCN(C)C)c2)c1
• InChI: InChI=1S/C26H32N6O2S/c1-18-12-19(2)14-21(13-18)30-25(34)22-6-5-8-29-26(22)35-17-20-7-9-28-23(15-20)31-24(33)16-27-10-11-32(3)4/h5-9,12-15,27H,10-11,16-17H2,1-4H3,(H,30,34)(H,28,31,33)
• InChIKey: KCPYJZNKRIMUGS-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 23150975) is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CNCCN(C)C)c2)c1.

What is the InChIKey of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?

The InChIKey is KCPYJZNKRIMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-18-12-19(2)14-21(13-18)30-25(34)22-6-5-8-29-26(22)35-17-20-7-9-28-23(15-20)31-24(33)16-27-10-11-32(3)4/h5-9,12-15,27H,10-11,16-17H2,1-4H3,(H,30,34)(H,28,31,33).

What are the key properties of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 23150975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).