2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C30H21F6N7 — CID 117085618

About 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117085618) has the molecular formula C30H21F6N7 and a molecular weight of 593.54 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117085618
• Molecular Formula: C30H21F6N7
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.18
• IUPAC Name: 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(Nc4nccc5ccccc45)nc32)cc1
• InChI: InChI=1S/C30H21F6N7/c31-29(32,33)21-10-8-18(9-11-21)16-43-17-39-24-26(38-15-19-4-3-6-22(14-19)30(34,35)36)41-28(42-27(24)43)40-25-23-7-2-1-5-20(23)12-13-37-25/h1-14,17H,15-16H2,(H2,37,38,40,41,42)
• InChIKey: PCFUKJKPTJCHBH-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117085618) is 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(Nc4nccc5ccccc45)nc32)cc1.

What is the InChIKey of 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is PCFUKJKPTJCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F6N7/c31-29(32,33)21-10-8-18(9-11-21)16-43-17-39-24-26(38-15-19-4-3-6-22(14-19)30(34,35)36)41-28(42-27(24)43)40-25-23-7-2-1-5-20(23)12-13-37-25/h1-14,17H,15-16H2,(H2,37,38,40,41,42).

What are the key properties of 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 593.54 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117085618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).