1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate

C31H39F3N6O5 — CID 166979964

About 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate

1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate (PubChem CID 166979964) has the molecular formula C31H39F3N6O5 and a molecular weight of 632.68 g/mol. Its IUPAC name is 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate
• PubChem CID: 166979964
• Molecular Formula: C31H39F3N6O5
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.29
• IUPAC Name: 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate
• SMILES: CCCN1C(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(C)OC(=O)C2CCCCC2)N(CC)C1O
• InChI: InChI=1S/C31H39F3N6O5/c1-4-14-39-28(41)25-27(38(5-2)30(39)43)36-26(40(25)19-44-20(3)45-29(42)22-11-7-6-8-12-22)23-16-35-37(18-23)17-21-10-9-13-24(15-21)31(32,33)34/h9-10,13,15-16,18,20,22,30,43H,4-8,11-12,14,17,19H2,1-3H3
• InChIKey: WBMITKVWTJTIJC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate (CID 166979964) is 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate.

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

The canonical SMILES for 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate is CCCN1C(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(C)OC(=O)C2CCCCC2)N(CC)C1O.

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

The InChIKey is WBMITKVWTJTIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O5/c1-4-14-39-28(41)25-27(38(5-2)30(39)43)36-26(40(25)19-44-20(3)45-29(42)22-11-7-6-8-12-22)23-16-35-37(18-23)17-21-10-9-13-24(15-21)31(32,33)34/h9-10,13,15-16,18,20,22,30,43H,4-8,11-12,14,17,19H2,1-3H3.

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

1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate has a molecular weight of 632.68 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 166979964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).