4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

C29H34ClN7OS — CID 25218796

About 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25218796) has the molecular formula C29H34ClN7OS and a molecular weight of 564.16 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 25218796
• Molecular Formula: C29H34ClN7OS
• Molecular Weight: 564.16 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
• SMILES: CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
• InChI: InChI=1S/C29H34ClN7OS/c1-7-37-19(3)18(2)34-29(37)39-27-10-9-21(13-23(27)30)35-28-20(16-31)17-33-24-15-25(26(38-6)14-22(24)28)32-11-8-12-36(4)5/h9-10,13-15,17,32H,7-8,11-12H2,1-6H3,(H,33,35)
• InChIKey: KGMBXHAOHSZQRO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.16
LogP ≤ 5	6.86
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 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (CID 25218796) is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C.

What is the InChIKey of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is KGMBXHAOHSZQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7OS/c1-7-37-19(3)18(2)34-29(37)39-27-10-9-21(13-23(27)30)35-28-20(16-31)17-33-24-15-25(26(38-6)14-22(24)28)32-11-8-12-36(4)5/h9-10,13-15,17,32H,7-8,11-12H2,1-6H3,(H,33,35).

What are the key properties of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 564.16 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25218796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).