6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H35F3N6O2 — CID 90320150

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90320150) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90320150
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(CN(C)C3CCCCC3)n(Cc3ccccc3C(F)(F)F)c12)C1CCC1
• InChI: InChI=1S/C28H35F3N6O2/c1-17(18-10-8-11-18)32-24-23-25(35-26(34-24)27(38)39)33-22(16-36(2)20-12-4-3-5-13-20)37(23)15-19-9-6-7-14-21(19)28(29,30)31/h6-7,9,14,17-18,20H,3-5,8,10-13,15-16H2,1-2H3,(H,38,39)(H,32,34,35)/t17-/m1/s1
• InChIKey: ZFRVREAXXYNYKV-QGZVFWFLSA-N
• XLogP: 5.96
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90320150) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(CN(C)C3CCCCC3)n(Cc3ccccc3C(F)(F)F)c12)C1CCC1.

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

The InChIKey is ZFRVREAXXYNYKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-17(18-10-8-11-18)32-24-23-25(35-26(34-24)27(38)39)33-22(16-36(2)20-12-4-3-5-13-20)37(23)15-19-9-6-7-14-21(19)28(29,30)31/h6-7,9,14,17-18,20H,3-5,8,10-13,15-16H2,1-2H3,(H,38,39)(H,32,34,35)/t17-/m1/s1.

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).