[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol

C28H36Cl2N8O2 — CID 146251881

About [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol

[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol (PubChem CID 146251881) has the molecular formula C28H36Cl2N8O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol.

Molecular Properties

• Compound Name: [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol
• PubChem CID: 146251881
• Molecular Formula: C28H36Cl2N8O2
• Molecular Weight: 587.56 g/mol
• Exact Mass: 586.23
• IUPAC Name: [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol
• SMILES: CNC(O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C28H36Cl2N8O2/c1-31-28(39)35-15-19-2-6-37(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)36-26(11-20)40-24-16-33-27(34-17-24)38-8-4-32-5-9-38/h10-14,16-17,19,28,31-32,35,39H,2-9,15,18H2,1H3
• InChIKey: CCGLJSFVHUCDIW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 110.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol?

The IUPAC name of [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol (CID 146251881) is [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol.

What is the SMILES notation for [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol?

The canonical SMILES for [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol is CNC(O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol?

The InChIKey is CCGLJSFVHUCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N8O2/c1-31-28(39)35-15-19-2-6-37(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)36-26(11-20)40-24-16-33-27(34-17-24)38-8-4-32-5-9-38/h10-14,16-17,19,28,31-32,35,39H,2-9,15,18H2,1H3.

What are the key properties of [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol?

[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol has a molecular weight of 587.56 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methylamino]-(methylamino)methanol is sourced from PubChem (CID 146251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).