2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol

C34H37N7O2 — CID 71104515

About 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol

2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol (PubChem CID 71104515) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
• PubChem CID: 71104515
• Molecular Formula: C34H37N7O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.30
• IUPAC Name: 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1
• InChI: InChI=1S/C34H37N7O2/c42-21-20-41-18-16-40(17-19-41)15-6-22-43-30-12-5-11-29(24-30)37-34-35-14-13-31(39-34)32-25-36-33(38-32)28-10-4-9-27(23-28)26-7-2-1-3-8-26/h1-5,7-14,23-25,42H,6,15-22H2,(H,36,38)(H,35,37,39)
• InChIKey: IPCJJNYWNHXRAC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 102.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol (CID 71104515) is 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1.

What is the InChIKey of 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?

The InChIKey is IPCJJNYWNHXRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c42-21-20-41-18-16-40(17-19-41)15-6-22-43-30-12-5-11-29(24-30)37-34-35-14-13-31(39-34)32-25-36-33(38-32)28-10-4-9-27(23-28)26-7-2-1-3-8-26/h1-5,7-14,23-25,42H,6,15-22H2,(H,36,38)(H,35,37,39).

What are the key properties of 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol?

2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol has a molecular weight of 575.72 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 71104515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).