[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium

C30H41ClN8O2P+ — CID 155753904

About [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium

[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium (PubChem CID 155753904) has the molecular formula C30H41ClN8O2P+ and a molecular weight of 612.14 g/mol. Its IUPAC name is [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium
• PubChem CID: 155753904
• Molecular Formula: C30H41ClN8O2P+
• Molecular Weight: 612.14 g/mol
• Exact Mass: 611.28
• IUPAC Name: [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium
• SMILES: COc1cc(N2CCC(N3CCN(CCN)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C[P+](C)=O)n1
• InChI: InChI=1S/C30H41ClN8O2P/c1-41-28-19-24(38-12-9-23(10-13-38)39-17-15-37(14-11-32)16-18-39)7-8-27(28)35-30-33-20-25(31)29(36-30)34-26-6-4-3-5-22(26)21-42(2)40/h3-8,19-20,23H,9-18,21,32H2,1-2H3,(H2,33,34,35,36)/q+1
• InChIKey: FMMZRLUBEPRUML-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.14
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium?

The IUPAC name of [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium (CID 155753904) is [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium.

What is the SMILES notation for [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium?

The canonical SMILES for [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium is COc1cc(N2CCC(N3CCN(CCN)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C[P+](C)=O)n1.

What is the InChIKey of [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium?

The InChIKey is FMMZRLUBEPRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O2P/c1-41-28-19-24(38-12-9-23(10-13-38)39-17-15-37(14-11-32)16-18-39)7-8-27(28)35-30-33-20-25(31)29(36-30)34-26-6-4-3-5-22(26)21-42(2)40/h3-8,19-20,23H,9-18,21,32H2,1-2H3,(H2,33,34,35,36)/q+1.

What are the key properties of [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium?

[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium has a molecular weight of 612.14 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 155753904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).