6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C31H33F3N6O2 — CID 90325218

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325218) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90325218
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C31H33F3N6O2/c1-19(21-10-7-11-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-17-6-5-12-24(39)22-8-3-2-4-9-22)40(25)18-20-13-15-23(16-14-20)31(32,33)34/h2-4,8-9,13-16,19,21,24H,5-7,10-12,17-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,24?/m1/s1
• InChIKey: SFLNTGXSHSRWMQ-PHSANKKPSA-N
• XLogP: 6.92
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325218) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is SFLNTGXSHSRWMQ-PHSANKKPSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-19(21-10-7-11-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-17-6-5-12-24(39)22-8-3-2-4-9-22)40(25)18-20-13-15-23(16-14-20)31(32,33)34/h2-4,8-9,13-16,19,21,24H,5-7,10-12,17-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,24?/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).