[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane

C29H37Cl2N6OP — CID 146251991

About [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane

[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane (PubChem CID 146251991) has the molecular formula C29H37Cl2N6OP and a molecular weight of 587.54 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane.

Molecular Properties

• Compound Name: [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane
• PubChem CID: 146251991
• Molecular Formula: C29H37Cl2N6OP
• Molecular Weight: 587.54 g/mol
• Exact Mass: 586.21
• IUPAC Name: [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane
• SMILES: CN1CCN(c2ncc(Oc3cc(CN4CCC(CP(C)C)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C29H37Cl2N6OP/c1-35-8-10-37(11-9-35)29-32-17-26(18-33-29)38-28-13-22(19-36-6-4-21(5-7-36)20-39(2)3)12-27(34-28)23-14-24(30)16-25(31)15-23/h12-18,21H,4-11,19-20H2,1-3H3
• InChIKey: TYEYTUGOBIHYIH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane?

The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane (CID 146251991) is [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane.

What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane?

The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane is CN1CCN(c2ncc(Oc3cc(CN4CCC(CP(C)C)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane?

The InChIKey is TYEYTUGOBIHYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N6OP/c1-35-8-10-37(11-9-35)29-32-17-26(18-33-29)38-28-13-22(19-36-6-4-21(5-7-36)20-39(2)3)12-27(34-28)23-14-24(30)16-25(31)15-23/h12-18,21H,4-11,19-20H2,1-3H3.

What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane?

[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane has a molecular weight of 587.54 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl-dimethylphosphane is sourced from PubChem (CID 146251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).