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

C₃₁H₂₆F₃N₇O — CID 117083209

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

2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117083209) has the molecular formula C₃₁H₂₆F₃N₇O and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117083209
• Molecular Formula: C₃₁H₂₆F₃N₇O
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: COc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H26F3N7O/c1-42-24-12-8-20(9-13-24)14-16-36-28-26-29(41(19-37-26)18-21-6-10-23(11-7-21)31(32,33)34)40-30(39-28)38-27-25-5-3-2-4-22(25)15-17-35-27/h2-13,15,17,19H,14,16,18H2,1H3,(H2,35,36,38,39,40)
• InChIKey: MAEIOIZHWOAZMH-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117083209) is 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

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

The canonical SMILES for 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is COc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is MAEIOIZHWOAZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O/c1-42-24-12-8-20(9-13-24)14-16-36-28-26-29(41(19-37-26)18-21-6-10-23(11-7-21)31(32,33)34)40-30(39-28)38-27-25-5-3-2-4-22(25)15-17-35-27/h2-13,15,17,19H,14,16,18H2,1H3,(H2,35,36,38,39,40).

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

2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 569.59 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117083209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117083209 — identifiers, structure, computed properties (public domain)

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