N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C30H29F3N8O — CID 117083136

About N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117083136) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 117083136
• Molecular Formula: C30H29F3N8O
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
• InChI: InChI=1S/C30H29F3N8O/c31-30(32,33)23-11-9-22(10-12-23)20-41-21-36-26-27(35-14-19-42-24-6-2-1-3-7-24)37-29(38-28(26)41)40-17-15-39(16-18-40)25-8-4-5-13-34-25/h1-13,21H,14-20H2,(H,35,37,38)
• InChIKey: OQQMQEGIKXZLCK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117083136) is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.

What is the InChIKey of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The InChIKey is OQQMQEGIKXZLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c31-30(32,33)23-11-9-22(10-12-23)20-41-21-36-26-27(35-14-19-42-24-6-2-1-3-7-24)37-29(38-28(26)41)40-17-15-39(16-18-40)25-8-4-5-13-34-25/h1-13,21H,14-20H2,(H,35,37,38).

What are the key properties of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 574.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117083136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).