6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile

C30H39N7O5S — CID 58231811

About 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile

6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 58231811) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 58231811
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc(S(=O)(=O)CCN(CCO)C(C)C)cc1
• InChI: InChI=1S/C30H39N7O5S/c1-22(2)37(14-16-38)15-20-43(40,41)26-11-9-25(10-12-26)35-36-28-23(3)27(21-31)29(32-13-18-42-19-17-39)34-30(28)33-24-7-5-4-6-8-24/h4-12,22,38-39H,13-20H2,1-3H3,(H2,32,33,34)/b36-35+
• InChIKey: GQNJWCSYYHFKTM-ULDVOPSXSA-N
• XLogP: 4.32
• TPSA: 172.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile (CID 58231811) is 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile is Cc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc(S(=O)(=O)CCN(CCO)C(C)C)cc1.

What is the InChIKey of 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?

The InChIKey is GQNJWCSYYHFKTM-ULDVOPSXSA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-22(2)37(14-16-38)15-20-43(40,41)26-11-9-25(10-12-26)35-36-28-23(3)27(21-31)29(32-13-18-42-19-17-39)34-30(28)33-24-7-5-4-6-8-24/h4-12,22,38-39H,13-20H2,1-3H3,(H2,32,33,34)/b36-35+.

What are the key properties of 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?

6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 609.75 g/mol, XLogP of 4.32, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58231811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).