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

C25H23F3N6O2 — CID 90325153

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325153) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90325153
• Molecular Formula: C25H23F3N6O2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.18
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C25H23F3N6O2/c1-14(16-5-4-6-16)30-20-19-21(32-22(31-20)24(35)36)33-23(18-7-2-3-12-29-18)34(19)13-15-8-10-17(11-9-15)25(26,27)28/h2-3,7-12,14,16H,4-6,13H2,1H3,(H,35,36)(H,30,31,32)/t14-/m1/s1
• InChIKey: REQLHZHPGXDCJH-CQSZACIVSA-N
• XLogP: 5.25
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.25
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-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325153) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

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

The InChIKey is REQLHZHPGXDCJH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-14(16-5-4-6-16)30-20-19-21(32-22(31-20)24(35)36)33-23(18-7-2-3-12-29-18)34(19)13-15-8-10-17(11-9-15)25(26,27)28/h2-3,7-12,14,16H,4-6,13H2,1H3,(H,35,36)(H,30,31,32)/t14-/m1/s1.

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 5.25, 7 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-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).