6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C23H23F3N6O3 — CID 134467580

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 134467580) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 134467580
• Molecular Formula: C23H23F3N6O3
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.18
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(C3=NCCO3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C23H23F3N6O3/c1-12(14-3-2-4-14)28-17-16-18(30-19(29-17)22(33)34)31-20(21-27-9-10-35-21)32(16)11-13-5-7-15(8-6-13)23(24,25)26/h5-8,12,14H,2-4,9-11H2,1H3,(H,33,34)(H,28,29,30)/t12-/m1/s1
• InChIKey: KAEDPNCDUGMVLE-GFCCVEGCSA-N
• XLogP: 3.97
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	3.97
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-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 134467580) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(C3=NCCO3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is KAEDPNCDUGMVLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-12(14-3-2-4-14)28-17-16-18(30-19(29-17)22(33)34)31-20(21-27-9-10-35-21)32(16)11-13-5-7-15(8-6-13)23(24,25)26/h5-8,12,14H,2-4,9-11H2,1H3,(H,33,34)(H,28,29,30)/t12-/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.97, 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-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 134467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).