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

C32H40Cl2N6O3 — CID 174181202

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde (PubChem CID 174181202) has the molecular formula C32H40Cl2N6O3 and a molecular weight of 627.62 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde
• PubChem CID: 174181202
• Molecular Formula: C32H40Cl2N6O3
• Molecular Weight: 627.62 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde
• SMILES: CC(C)(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(CC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C32H40Cl2N6O3/c1-32(2,42)6-9-38-10-12-40(13-11-38)31-35-20-28(21-36-31)43-30-16-24(22-39-7-3-23(4-8-39)5-14-41)15-29(37-30)25-17-26(33)19-27(34)18-25/h14-21,23,42H,3-13,22H2,1-2H3
• InChIKey: HETMMTQLMPIYMS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde (CID 174181202) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde.

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

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde is CC(C)(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(CC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is HETMMTQLMPIYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N6O3/c1-32(2,42)6-9-38-10-12-40(13-11-38)31-35-20-28(21-36-31)43-30-16-24(22-39-7-3-23(4-8-39)5-14-41)15-29(37-30)25-17-26(33)19-27(34)18-25/h14-21,23,42H,3-13,22H2,1-2H3.

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde has a molecular weight of 627.62 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 174181202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).