4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile

C27H29ClN6O3S — CID 25113180

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25113180) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 25113180
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)CCO
• InChI: InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)
• InChIKey: QEMHSTOIAUCOQF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 25113180) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)CCO.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is QEMHSTOIAUCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32).

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 553.09 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25113180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).