6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H33F3N6O3 — CID 90325634

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325634) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90325634
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC4(CCCC4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C28H33F3N6O3/c1-17(19-5-4-6-19)32-22-21-23(34-24(33-22)25(38)39)35-26(36-13-14-40-27(16-36)11-2-3-12-27)37(21)15-18-7-9-20(10-8-18)28(29,30)31/h7-10,17,19H,2-6,11-16H2,1H3,(H,38,39)(H,32,33,34)/t17-/m1/s1
• InChIKey: XDIBZQUMXKHDQC-QGZVFWFLSA-N
• XLogP: 5.34
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325634) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC4(CCCC4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is XDIBZQUMXKHDQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-17(19-5-4-6-19)32-22-21-23(34-24(33-22)25(38)39)35-26(36-13-14-40-27(16-36)11-2-3-12-27)37(21)15-18-7-9-20(10-8-18)28(29,30)31/h7-10,17,19H,2-6,11-16H2,1H3,(H,38,39)(H,32,33,34)/t17-/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).