6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H28F4N6O2 — CID 90325474

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325474) has the molecular formula C28H28F4N6O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90325474
• Molecular Formula: C28H28F4N6O2
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.22
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1cccc(F)c1
• InChI: InChI=1S/C28H28F4N6O2/c1-15(18-5-3-6-18)33-23-22-24(36-25(35-23)26(39)40)37-27(34-16(2)19-7-4-8-21(29)13-19)38(22)14-17-9-11-20(12-10-17)28(30,31)32/h4,7-13,15-16,18H,3,5-6,14H2,1-2H3,(H,39,40)(H2,33,34,35,36,37)/t15-,16+/m1/s1
• InChIKey: GWGXZFOLSIVCDV-CVEARBPZSA-N
• XLogP: 6.50
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325474) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1cccc(F)c1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is GWGXZFOLSIVCDV-CVEARBPZSA-N. The full InChI is InChI=1S/C28H28F4N6O2/c1-15(18-5-3-6-18)33-23-22-24(36-25(35-23)26(39)40)37-27(34-16(2)19-7-4-8-21(29)13-19)38(22)14-17-9-11-20(12-10-17)28(30,31)32/h4,7-13,15-16,18H,3,5-6,14H2,1-2H3,(H,39,40)(H2,33,34,35,36,37)/t15-,16+/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 556.56 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).