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

C32H41Cl2N7O3 — CID 146240932

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146240932) has the molecular formula C32H41Cl2N7O3 and a molecular weight of 642.63 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-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-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146240932
• Molecular Formula: C32H41Cl2N7O3
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.26
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CC(C)(C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H41Cl2N7O3/c1-22(42)35-17-23-4-6-39(7-5-23)20-24-12-29(25-14-26(33)16-27(34)15-25)38-30(13-24)44-28-18-36-31(37-19-28)41-10-8-40(9-11-41)21-32(2,3)43/h12-16,18-19,23,43H,4-11,17,20-21H2,1-3H3,(H,35,42)
• InChIKey: GKLODSNHABTWGA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-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-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146240932) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-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-(2-hydroxy-2-methylpropyl)piperazin-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-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CC(C)(C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is GKLODSNHABTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N7O3/c1-22(42)35-17-23-4-6-39(7-5-23)20-24-12-29(25-14-26(33)16-27(34)15-25)38-30(13-24)44-28-18-36-31(37-19-28)41-10-8-40(9-11-41)21-32(2,3)43/h12-16,18-19,23,43H,4-11,17,20-21H2,1-3H3,(H,35,42).

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 642.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146240932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).