6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C34H40F3N7O2 — CID 90318336

About 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318336) has the molecular formula C34H40F3N7O2 and a molecular weight of 635.74 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90318336
• Molecular Formula: C34H40F3N7O2
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.32
• IUPAC Name: 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCCN4CCN(C)CC4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C34H40F3N7O2/c1-22-6-3-9-25(20-22)32-41-30-28(44(32)21-23-11-13-26(14-12-23)34(35,36)37)29(39-31(40-30)33(45)46)38-27(24-7-4-8-24)10-5-15-43-18-16-42(2)17-19-43/h3,6,9,11-14,20,24,27H,4-5,7-8,10,15-19,21H2,1-2H3,(H,45,46)(H,38,39,40)/t27-/m1/s1
• InChIKey: SAWDZWCUKLYYBL-HHHXNRCGSA-N
• XLogP: 6.18
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318336) is 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

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

The canonical SMILES for 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCCN4CCN(C)CC4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is SAWDZWCUKLYYBL-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40F3N7O2/c1-22-6-3-9-25(20-22)32-41-30-28(44(32)21-23-11-13-26(14-12-23)34(35,36)37)29(39-31(40-30)33(45)46)38-27(24-7-4-8-24)10-5-15-43-18-16-42(2)17-19-43/h3,6,9,11-14,20,24,27H,4-5,7-8,10,15-19,21H2,1-2H3,(H,45,46)(H,38,39,40)/t27-/m1/s1.

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

6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 635.74 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutyl-4-(4-methylpiperazin-1-yl)butyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).