1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate

C32H41F3N6O7 — CID 139476420

About 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate (PubChem CID 139476420) has the molecular formula C32H41F3N6O7 and a molecular weight of 678.71 g/mol. Its IUPAC name is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate.

Molecular Properties

• Compound Name: 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate
• PubChem CID: 139476420
• Molecular Formula: C32H41F3N6O7
• Molecular Weight: 678.71 g/mol
• Exact Mass: 678.30
• IUPAC Name: 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)CCOCCOCCOC)n(CC)c1=O
• InChI: InChI=1S/C32H41F3N6O7/c1-5-12-40-30(43)27-29(39(7-3)31(40)44)37-28(23-19-36-38(21-23)20-22-9-8-10-24(18-22)32(33,34)35)41(27)25(6-2)48-26(42)11-13-46-16-17-47-15-14-45-4/h8-10,18-19,21,25H,5-7,11-17,20H2,1-4H3
• InChIKey: KZGDRDMWJZOTHV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 133.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate?

The IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate (CID 139476420) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate.

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

The canonical SMILES for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)CCOCCOCCOC)n(CC)c1=O.

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

The InChIKey is KZGDRDMWJZOTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O7/c1-5-12-40-30(43)27-29(39(7-3)31(40)44)37-28(23-19-36-38(21-23)20-22-9-8-10-24(18-22)32(33,34)35)41(27)25(6-2)48-26(42)11-13-46-16-17-47-15-14-45-4/h8-10,18-19,21,25H,5-7,11-17,20H2,1-4H3.

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

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate has a molecular weight of 678.71 g/mol, XLogP of 4.24, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 3-[2-(2-methoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 139476420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).