1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate

C33H39F3N6O4 — CID 139476406

About 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 139476406) has the molecular formula C33H39F3N6O4 and a molecular weight of 640.71 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 bicyclo[2.2.2]octane-1-carboxylate.

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 bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 139476406
• Molecular Formula: C33H39F3N6O4
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.30
• IUPAC Name: 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)C23CCC(CC2)CC3)n(CC)c1=O
• InChI: InChI=1S/C33H39F3N6O4/c1-4-16-41-29(43)26-28(40(6-3)31(41)45)38-27(23-18-37-39(20-23)19-22-8-7-9-24(17-22)33(34,35)36)42(26)25(5-2)46-30(44)32-13-10-21(11-14-32)12-15-32/h7-9,17-18,20-21,25H,4-6,10-16,19H2,1-3H3
• InChIKey: CZTABJWQYHIOBQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 bicyclo[2.2.2]octane-1-carboxylate?

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 bicyclo[2.2.2]octane-1-carboxylate (CID 139476406) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate.

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 bicyclo[2.2.2]octane-1-carboxylate?

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 bicyclo[2.2.2]octane-1-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)C23CCC(CC2)CC3)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 bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is CZTABJWQYHIOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O4/c1-4-16-41-29(43)26-28(40(6-3)31(41)45)38-27(23-18-37-39(20-23)19-22-8-7-9-24(17-22)33(34,35)36)42(26)25(5-2)46-30(44)32-13-10-21(11-14-32)12-15-32/h7-9,17-18,20-21,25H,4-6,10-16,19H2,1-3H3.

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 bicyclo[2.2.2]octane-1-carboxylate?

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 640.71 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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 bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 139476406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).