2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C31H27F3N8O — CID 117084399

About 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117084399) has the molecular formula C31H27F3N8O and a molecular weight of 584.61 g/mol. Its IUPAC name is 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117084399
• Molecular Formula: C31H27F3N8O
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: COc1ccc(CCNc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H27F3N8O/c1-43-26-12-4-21(5-13-26)14-15-36-28-27-29(42(20-37-27)18-22-2-6-23(7-3-22)31(32,33)34)40-30(39-28)38-24-8-10-25(11-9-24)41-17-16-35-19-41/h2-13,16-17,19-20H,14-15,18H2,1H3,(H2,36,38,39,40)
• InChIKey: RMNSYFLYGKRXBM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 94.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117084399) is 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is COc1ccc(CCNc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is RMNSYFLYGKRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O/c1-43-26-12-4-21(5-13-26)14-15-36-28-27-29(42(20-37-27)18-22-2-6-23(7-3-22)31(32,33)34)40-30(39-28)38-24-8-10-25(11-9-24)41-17-16-35-19-41/h2-13,16-17,19-20H,14-15,18H2,1H3,(H2,36,38,39,40).

What are the key properties of 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 584.61 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-imidazol-1-ylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117084399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).