2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

C30H26F4N6O4 — CID 58163929

About 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163929) has the molecular formula C30H26F4N6O4 and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
• PubChem CID: 58163929
• Molecular Formula: C30H26F4N6O4
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.20
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
• SMILES: COCCOCCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
• InChI: InChI=1S/C30H26F4N6O4/c1-18-7-8-19(21(15-18)30(32,33)34)23-9-10-24(39-38-23)26(29(41)44-14-13-43-12-11-42-2)40-16-25-28(35-17-40)37-27(36-25)20-5-3-4-6-22(20)31/h3-10,15-17,26H,11-14H2,1-2H3
• InChIKey: CTKIEVZZTYWRFG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 114.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163929) is 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is COCCOCCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?

The InChIKey is CTKIEVZZTYWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O4/c1-18-7-8-19(21(15-18)30(32,33)34)23-9-10-24(39-38-23)26(29(41)44-14-13-43-12-11-42-2)40-16-25-28(35-17-40)37-27(36-25)20-5-3-4-6-22(20)31/h3-10,15-17,26H,11-14H2,1-2H3.

What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?

2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 610.57 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).