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

C29H35Cl2N7O2 — CID 146241140

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241140) has the molecular formula C29H35Cl2N7O2 and a molecular weight of 584.55 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146241140
• Molecular Formula: C29H35Cl2N7O2
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H35Cl2N7O2/c1-20(39)32-16-21-3-5-37(6-4-21)19-22-11-27(23-13-24(30)15-25(31)14-23)35-28(12-22)40-26-17-33-29(34-18-26)38-9-7-36(2)8-10-38/h11-15,17-18,21H,3-10,16,19H2,1-2H3,(H,32,39)
• InChIKey: GRBBOCHYLOXTPQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241140) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

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

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is GRBBOCHYLOXTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N7O2/c1-20(39)32-16-21-3-5-37(6-4-21)19-22-11-27(23-13-24(30)15-25(31)14-23)35-28(12-22)40-26-17-33-29(34-18-26)38-9-7-36(2)8-10-38/h11-15,17-18,21H,3-10,16,19H2,1-2H3,(H,32,39).

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 584.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).