6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H35F3N6O2 — CID 123939862

About 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123939862) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 123939862
• Molecular Formula: C27H35F3N6O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.28
• IUPAC Name: 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CC(C)CN(C)C(C)c1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H35F3N6O2/c1-15(2)13-35(5)17(4)25-34-23-21(36(25)14-18-9-11-20(12-10-18)27(28,29)30)22(32-24(33-23)26(37)38)31-16(3)19-7-6-8-19/h9-12,15-17,19H,6-8,13-14H2,1-5H3,(H,37,38)(H,31,32,33)
• InChIKey: ZDATYUFGNHUFBY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123939862) is 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C)CN(C)C(C)c1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is ZDATYUFGNHUFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-15(2)13-35(5)17(4)25-34-23-21(36(25)14-18-9-11-20(12-10-18)27(28,29)30)22(32-24(33-23)26(37)38)31-16(3)19-7-6-8-19/h9-12,15-17,19H,6-8,13-14H2,1-5H3,(H,37,38)(H,31,32,33).

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

6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 532.61 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123939862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).