6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C29H29F3N6O2 — CID 90318443

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318443) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90318443
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCc4ccccc43)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
• InChI: InChI=1S/C29H29F3N6O2/c1-17(19-7-4-8-19)33-24-23-25(35-26(34-24)27(39)40)36-28(37-15-5-9-20-6-2-3-10-22(20)37)38(23)16-18-11-13-21(14-12-18)29(30,31)32/h2-3,6,10-14,17,19H,4-5,7-9,15-16H2,1H3,(H,39,40)(H,33,34,35)/t17-/m1/s1
• InChIKey: ZBTNYDPALYPPJS-QGZVFWFLSA-N
• XLogP: 6.28
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.28
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-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318443) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCc4ccccc43)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is ZBTNYDPALYPPJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-17(19-7-4-8-19)33-24-23-25(35-26(34-24)27(39)40)36-28(37-15-5-9-20-6-2-3-10-22(20)37)38(23)16-18-11-13-21(14-12-18)29(30,31)32/h2-3,6,10-14,17,19H,4-5,7-9,15-16H2,1H3,(H,39,40)(H,33,34,35)/t17-/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 6.28, 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-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).