6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H28F3N7O2 — CID 90318415

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

6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318415) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90318415
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C27H28F3N7O2/c1-14(2)19-11-12-31-23(33-19)25-36-22-20(37(25)13-16-7-9-18(10-8-16)27(28,29)30)21(34-24(35-22)26(38)39)32-15(3)17-5-4-6-17/h7-12,14-15,17H,4-6,13H2,1-3H3,(H,38,39)(H,32,34,35)
• InChIKey: RITMFXTXKZTBJF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318415) is 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1.

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

The InChIKey is RITMFXTXKZTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-14(2)19-11-12-31-23(33-19)25-36-22-20(37(25)13-16-7-9-18(10-8-16)27(28,29)30)21(34-24(35-22)26(38)39)32-15(3)17-5-4-6-17/h7-12,14-15,17H,4-6,13H2,1-3H3,(H,38,39)(H,32,34,35).

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

6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).