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

C28H20F3N7 — CID 117089309

IUPAC2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H20F3N7/c29-28(30,31)20-9-6-7-18(15-20)16-33-25-23-26(38(17-34-23)21-10-2-1-3-11-21)37-27(36-25)35-24-22-12-5-4-8-19(22)13-14-32-24/h1-15,17H,16H2,(H2,32,33,35,36,37)
InChIKeyUWGBHDJMFUOULX-UHFFFAOYSA-N
MW511.51 g/mol
LogP6.74
Rot. Bonds6

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

2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117089309) has the molecular formula C28H20F3N7 and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117089309
Molecular FormulaC28H20F3N7
Molecular Weight511.51 g/mol
Exact Mass511.17
IUPAC Name2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H20F3N7/c29-28(30,31)20-9-6-7-18(15-20)16-33-25-23-26(38(17-34-23)21-10-2-1-3-11-21)37-27(36-25)35-24-22-12-5-4-8-19(22)13-14-32-24/h1-15,17H,16H2,(H2,32,33,35,36,37)
InChIKeyUWGBHDJMFUOULX-UHFFFAOYSA-N
XLogP6.74
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117089389
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
2-N-pyrimidin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092623
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091931
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117089309) is 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1cccc(CNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)c1.
What is the InChIKey of 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is UWGBHDJMFUOULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7/c29-28(30,31)20-9-6-7-18(15-20)16-33-25-23-26(38(17-34-23)21-10-2-1-3-11-21)37-27(36-25)35-24-22-12-5-4-8-19(22)13-14-32-24/h1-15,17H,16H2,(H2,32,33,35,36,37).
What are the key properties of 2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 511.51 g/mol, XLogP of 6.74, 6 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-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117089309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).