[2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium

C27H34ClN7O4S — CID 175455977

About [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium

[2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium (PubChem CID 175455977) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium.

Molecular Properties

• Compound Name: [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium
• PubChem CID: 175455977
• Molecular Formula: C27H34ClN7O4S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.21
• IUPAC Name: [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium
• SMILES: COc1cc(N2CCN(CCCCC(=O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N[S+](C)[O-])n1
• InChI: InChI=1S/C27H34ClN7O4S/c1-39-24-17-19(35-15-13-34(14-16-35)12-6-5-9-25(36)37)10-11-23(24)31-27-29-18-20(28)26(32-27)30-21-7-3-4-8-22(21)33-40(2)38/h3-4,7-8,10-11,17-18,33H,5-6,9,12-16H2,1-2H3,(H,36,37)(H2,29,30,31,32)
• InChIKey: CNSSIASIILCXSN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium?

The IUPAC name of [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium (CID 175455977) is [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium.

What is the SMILES notation for [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium?

The canonical SMILES for [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium is COc1cc(N2CCN(CCCCC(=O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N[S+](C)[O-])n1.

What is the InChIKey of [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium?

The InChIKey is CNSSIASIILCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-39-24-17-19(35-15-13-34(14-16-35)12-6-5-9-25(36)37)10-11-23(24)31-27-29-18-20(28)26(32-27)30-21-7-3-4-8-22(21)33-40(2)38/h3-4,7-8,10-11,17-18,33H,5-6,9,12-16H2,1-2H3,(H,36,37)(H2,29,30,31,32).

What are the key properties of [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium?

[2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium has a molecular weight of 588.13 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium is sourced from PubChem (CID 175455977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).