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

C33H43F3N6O7 — CID 155793548

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate (PubChem CID 155793548) has the molecular formula C33H43F3N6O7 and a molecular weight of 692.74 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate
• PubChem CID: 155793548
• Molecular Formula: C33H43F3N6O7
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.31
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)CC(=O)OCCOCCOCCOC)n(CC)c1=O
• InChI: InChI=1S/C33H43F3N6O7/c1-5-11-41-31(44)28-30(40(7-3)32(41)45)38-29(24-20-37-39(22-24)21-23-9-8-10-25(18-23)33(34,35)36)42(28)26(6-2)19-27(43)49-17-16-48-15-14-47-13-12-46-4/h8-10,18,20,22,26H,5-7,11-17,19,21H2,1-4H3
• InChIKey: CHIVRLFAAWZRGE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 133.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	4.28
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 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate (CID 155793548) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate.

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

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

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

The InChIKey is CHIVRLFAAWZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N6O7/c1-5-11-41-31(44)28-30(40(7-3)32(41)45)38-29(24-20-37-39(22-24)21-23-9-8-10-25(18-23)33(34,35)36)42(28)26(6-2)19-27(43)49-17-16-48-15-14-47-13-12-46-4/h8-10,18,20,22,26H,5-7,11-17,19,21H2,1-4H3.

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate has a molecular weight of 692.74 g/mol, XLogP of 4.28, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate is sourced from PubChem (CID 155793548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).