3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid

C28H35FN6O6S — CID 172847385

About 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid

3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid (PubChem CID 172847385) has the molecular formula C28H35FN6O6S and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid
• PubChem CID: 172847385
• Molecular Formula: C28H35FN6O6S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.23
• IUPAC Name: 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid
• SMILES: COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.Cc1ncc(S(=O)(=O)O)[nH]1
• InChI: InChI=1S/C24H29FN4O3.C4H6N2O3S/c1-28-9-11-29(12-10-28)8-3-13-31-24-16-20-18(15-23(24)30-2)21(6-7-27-20)32-22-5-4-17(26)14-19(22)25;1-3-5-2-4(6-3)10(7,8)9/h4-7,14-16H,3,8-13,26H2,1-2H3;2H,1H3,(H,5,6)(H,7,8,9)
• InChIKey: XPMAHANBVVHISF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid?

The IUPAC name of 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid (CID 172847385) is 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid.

What is the SMILES notation for 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid?

The canonical SMILES for 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid is COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.Cc1ncc(S(=O)(=O)O)[nH]1.

What is the InChIKey of 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid?

The InChIKey is XPMAHANBVVHISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3.C4H6N2O3S/c1-28-9-11-29(12-10-28)8-3-13-31-24-16-20-18(15-23(24)30-2)21(6-7-27-20)32-22-5-4-17(26)14-19(22)25;1-3-5-2-4(6-3)10(7,8)9/h4-7,14-16H,3,8-13,26H2,1-2H3;2H,1H3,(H,5,6)(H,7,8,9).

What are the key properties of 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid?

3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid has a molecular weight of 602.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid is sourced from PubChem (CID 172847385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).