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

C27H33F3N6O2 — CID 123839047

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

6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123839047) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 123839047
• Molecular Formula: C27H33F3N6O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.26
• IUPAC Name: 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CC(Nc1nc(C(=O)O)nc2nc(N3CCCC(C)(C)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C27H33F3N6O2/c1-16(18-6-4-7-18)31-21-20-22(33-23(32-21)24(37)38)34-25(35-13-5-12-26(2,3)15-35)36(20)14-17-8-10-19(11-9-17)27(28,29)30/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,37,38)(H,31,32,33)
• InChIKey: JXJPFOFDLGTIHV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123839047) is 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(Nc1nc(C(=O)O)nc2nc(N3CCCC(C)(C)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

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

The InChIKey is JXJPFOFDLGTIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-16(18-6-4-7-18)31-21-20-22(33-23(32-21)24(37)38)34-25(35-13-5-12-26(2,3)15-35)36(20)14-17-8-10-19(11-9-17)27(28,29)30/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,37,38)(H,31,32,33).

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

6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123839047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).