6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C25H27F3N6O3 — CID 90325630

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325630) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90325630
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(N3C[C@H]4C[C@@H]3CO4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C25H27F3N6O3/c1-13(15-3-2-4-15)29-20-19-21(31-22(30-20)23(35)36)32-24(33-11-18-9-17(33)12-37-18)34(19)10-14-5-7-16(8-6-14)25(26,27)28/h5-8,13,15,17-18H,2-4,9-12H2,1H3,(H,35,36)(H,29,30,31)/t13-,17-,18-/m1/s1
• InChIKey: DZEBUUOYYMVTDI-FSPWUOQZSA-N
• XLogP: 4.17
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325630) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3C[C@H]4C[C@@H]3CO4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is DZEBUUOYYMVTDI-FSPWUOQZSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-13(15-3-2-4-15)29-20-19-21(31-22(30-20)23(35)36)32-24(33-11-18-9-17(33)12-37-18)34(19)10-14-5-7-16(8-6-14)25(26,27)28/h5-8,13,15,17-18H,2-4,9-12H2,1H3,(H,35,36)(H,29,30,31)/t13-,17-,18-/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 516.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).