6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C32H36F3N7O2 — CID 118559031

About 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 118559031) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 118559031
• Molecular Formula: C32H36F3N7O2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.29
• IUPAC Name: 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@H](CCNc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C32H36F3N7O2/c1-20(22-5-4-6-22)12-17-37-27-26-28(39-29(38-27)30(43)44)40-31(41-18-3-2-7-25(41)23-13-15-36-16-14-23)42(26)19-21-8-10-24(11-9-21)32(33,34)35/h8-11,13-16,20,22,25H,2-7,12,17-19H2,1H3,(H,43,44)(H,37,38,39)/t20-,25?/m1/s1
• InChIKey: BCXJETYOPOBWBW-VGOKPJQXSA-N
• XLogP: 6.96
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 118559031) is 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@H](CCNc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is BCXJETYOPOBWBW-VGOKPJQXSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-20(22-5-4-6-22)12-17-37-27-26-28(39-29(38-27)30(43)44)40-31(41-18-3-2-7-25(41)23-13-15-36-16-14-23)42(26)19-21-8-10-24(11-9-21)32(33,34)35/h8-11,13-16,20,22,25H,2-7,12,17-19H2,1H3,(H,43,44)(H,37,38,39)/t20-,25?/m1/s1.

What are the key properties of 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-3-cyclobutylbutyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 118559031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).