6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H33F3N6O3 — CID 90318430

About 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318430) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90318430
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CC1(C)CCCN(C(=O)c2nc3nc(C(=O)O)nc(NCCC4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C28H33F3N6O3/c1-27(2)12-4-14-36(16-27)25(38)24-35-22-20(37(24)15-18-7-9-19(10-8-18)28(29,30)31)21(33-23(34-22)26(39)40)32-13-11-17-5-3-6-17/h7-10,17H,3-6,11-16H2,1-2H3,(H,39,40)(H,32,33,34)
• InChIKey: KSTSCFOQUORGLX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318430) is 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC1(C)CCCN(C(=O)c2nc3nc(C(=O)O)nc(NCCC4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is KSTSCFOQUORGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-27(2)12-4-14-36(16-27)25(38)24-35-22-20(37(24)15-18-7-9-19(10-8-18)28(29,30)31)21(33-23(34-22)26(39)40)32-13-11-17-5-3-6-17/h7-10,17H,3-6,11-16H2,1-2H3,(H,39,40)(H,32,33,34).

What are the key properties of 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).