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

C29H36Cl2N6O2 — CID 146241642

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

1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 146241642) has the molecular formula C29H36Cl2N6O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 146241642
• Molecular Formula: C29H36Cl2N6O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.23
• IUPAC Name: 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: CC(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H36Cl2N6O2/c1-20(38)11-21-3-5-36(6-4-21)19-22-12-27(23-14-24(30)16-25(31)15-23)34-28(13-22)39-26-17-32-29(33-18-26)37-9-7-35(2)8-10-37/h12-18,20-21,38H,3-11,19H2,1-2H3
• InChIKey: XWUNSCLZJGAQAA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol (CID 146241642) is 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol.

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

The canonical SMILES for 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol is CC(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is XWUNSCLZJGAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O2/c1-20(38)11-21-3-5-36(6-4-21)19-22-12-27(23-14-24(30)16-25(31)15-23)34-28(13-22)39-26-17-32-29(33-18-26)37-9-7-35(2)8-10-37/h12-18,20-21,38H,3-11,19H2,1-2H3.

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

1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 571.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 146241642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).