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

C31H26F3N7O — CID 117083209

IUPAC2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=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)
InChIKeyMAEIOIZHWOAZMH-UHFFFAOYSA-N
MW569.59 g/mol
LogP6.85
Rot. Bonds9

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 Name2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117083209
Molecular FormulaC31H26F3N7O
Molecular Weight569.59 g/mol
Exact Mass569.22
IUPAC Name2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=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)
InChIKeyMAEIOIZHWOAZMH-UHFFFAOYSA-N
XLogP6.85
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).