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

C26H18F3N7S — CID 117094252

IUPAC2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C26H18F3N7S/c27-26(28,29)18-6-3-4-16(12-18)13-31-23-21-24(36(15-32-21)19-9-11-37-14-19)35-25(34-23)33-22-20-7-2-1-5-17(20)8-10-30-22/h1-12,14-15H,13H2,(H2,30,31,33,34,35)
InChIKeyYFNQAQNUHTZBDY-UHFFFAOYSA-N
MW517.54 g/mol
LogP6.80
Rot. Bonds6

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

2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117094252) has the molecular formula C26H18F3N7S and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117094252
Molecular FormulaC26H18F3N7S
Molecular Weight517.54 g/mol
Exact Mass517.13
IUPAC Name2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C26H18F3N7S/c27-26(28,29)18-6-3-4-16(12-18)13-31-23-21-24(36(15-32-21)19-9-11-37-14-19)35-25(34-23)33-22-20-7-2-1-5-17(20)8-10-30-22/h1-12,14-15H,13H2,(H2,30,31,33,34,35)
InChIKeyYFNQAQNUHTZBDY-UHFFFAOYSA-N
XLogP6.80
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.80
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-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117094252) is 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)c1.
What is the InChIKey of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is YFNQAQNUHTZBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7S/c27-26(28,29)18-6-3-4-16(12-18)13-31-23-21-24(36(15-32-21)19-9-11-37-14-19)35-25(34-23)33-22-20-7-2-1-5-17(20)8-10-30-22/h1-12,14-15H,13H2,(H2,30,31,33,34,35).
What are the key properties of 2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 517.54 g/mol, XLogP of 6.80, 6 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-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117094252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).