6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H26F3N5O2 — CID 90317902

About 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317902) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90317902
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: Cc1cccc(-c2nc3nc(C(=O)O)nc(N(C)C4CCCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-16-6-5-7-18(14-16)24-32-22-21(35(24)15-17-10-12-19(13-11-17)27(28,29)30)25(33-23(31-22)26(36)37)34(2)20-8-3-4-9-20/h5-7,10-14,20H,3-4,8-9,15H2,1-2H3,(H,36,37)
• InChIKey: ACHRVVQJTHCWCP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317902) is 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(N(C)C4CCCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is ACHRVVQJTHCWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-16-6-5-7-18(14-16)24-32-22-21(35(24)15-17-10-12-19(13-11-17)27(28,29)30)25(33-23(31-22)26(36)37)34(2)20-8-3-4-9-20/h5-7,10-14,20H,3-4,8-9,15H2,1-2H3,(H,36,37).

What are the key properties of 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).