1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate

C32H43F3N6O7 — CID 139477542

About 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate

1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate (PubChem CID 139477542) has the molecular formula C32H43F3N6O7 and a molecular weight of 680.73 g/mol. Its IUPAC name is 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
• PubChem CID: 139477542
• Molecular Formula: C32H43F3N6O7
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.31
• IUPAC Name: 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
• SMILES: CCCN1CN(CC)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C(CC)OC(=O)OCCOCCOCCOC)c2C1=O
• InChI: InChI=1S/C32H43F3N6O7/c1-5-11-39-22-38(7-3)29-27(30(39)42)41(26(6-2)48-31(43)47-17-16-46-15-14-45-13-12-44-4)28(37-29)24-19-36-40(21-24)20-23-9-8-10-25(18-23)32(33,34)35/h8-10,18-19,21,26H,5-7,11-17,20,22H2,1-4H3
• InChIKey: QZVGYCIUJYBEDH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The IUPAC name of 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate (CID 139477542) is 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate.

What is the SMILES notation for 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The canonical SMILES for 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate is CCCN1CN(CC)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C(CC)OC(=O)OCCOCCOCCOC)c2C1=O.

What is the InChIKey of 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The InChIKey is QZVGYCIUJYBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O7/c1-5-11-39-22-38(7-3)29-27(30(39)42)41(26(6-2)48-31(43)47-17-16-46-15-14-45-13-12-44-4)28(37-29)24-19-36-40(21-24)20-23-9-8-10-25(18-23)32(33,34)35/h8-10,18-19,21,26H,5-7,11-17,20,22H2,1-4H3.

What are the key properties of 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate has a molecular weight of 680.73 g/mol, XLogP of 5.20, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate is sourced from PubChem (CID 139477542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).