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

C33H34N6O2 — CID 71104511

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

1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol (PubChem CID 71104511) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
• PubChem CID: 71104511
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
• SMILES: OC1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1
• InChI: InChI=1S/C33H34N6O2/c40-28-14-18-39(19-15-28)17-6-20-41-29-12-5-11-27(22-29)36-33-34-16-13-30(38-33)31-23-35-32(37-31)26-10-4-9-25(21-26)24-7-2-1-3-8-24/h1-5,7-13,16,21-23,28,40H,6,14-15,17-20H2,(H,35,37)(H,34,36,38)
• InChIKey: XOGVVMOOYHRLGZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol (CID 71104511) is 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol.

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

The canonical SMILES for 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol is OC1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1.

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

The InChIKey is XOGVVMOOYHRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c40-28-14-18-39(19-15-28)17-6-20-41-29-12-5-11-27(22-29)36-33-34-16-13-30(38-33)31-23-35-32(37-31)26-10-4-9-25(21-26)24-7-2-1-3-8-24/h1-5,7-13,16,21-23,28,40H,6,14-15,17-20H2,(H,35,37)(H,34,36,38).

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

1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol has a molecular weight of 546.68 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 71104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).