6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H26F3N5O2 — CID 123868198

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

6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123868198) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 123868198
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: Cc1cccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1C
• InChI: InChI=1S/C27H26F3N5O2/c1-14-5-4-6-20(15(14)2)25-34-23-21(35(25)13-17-7-11-19(12-8-17)27(28,29)30)22(31-16(3)18-9-10-18)32-24(33-23)26(36)37/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,36,37)(H,31,32,33)
• InChIKey: QIIWMJZOLWTVDS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123868198) is 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1C.

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

The InChIKey is QIIWMJZOLWTVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-14-5-4-6-20(15(14)2)25-34-23-21(35(25)13-17-7-11-19(12-8-17)27(28,29)30)22(31-16(3)18-9-10-18)32-24(33-23)26(36)37/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,36,37)(H,31,32,33).

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

6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123868198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).