7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione

C19H14F3N5O3 — CID 90425196

IUPAC7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)[nH]1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)30-13-6-3-4-11(8-13)9-14-24-16-15(17(28)26-18(29)25-16)27(14)10-12-5-1-2-7-23-12/h1-8H,9-10H2,(H2,25,26,28,29)
InChIKeyIPUXVIQGBPUIHU-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.35
Rot. Bonds5

About 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione

7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 90425196) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione
PubChem CID90425196
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)[nH]1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)30-13-6-3-4-11(8-13)9-14-24-16-15(17(28)26-18(29)25-16)27(14)10-12-5-1-2-7-23-12/h1-8H,9-10H2,(H2,25,26,28,29)
InChIKeyIPUXVIQGBPUIHU-UHFFFAOYSA-N
XLogP2.35
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione (CID 90425196) is 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione is O=c1[nH]c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)[nH]1.
What is the InChIKey of 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione?
The InChIKey is IPUXVIQGBPUIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c20-19(21,22)30-13-6-3-4-11(8-13)9-14-24-16-15(17(28)26-18(29)25-16)27(14)10-12-5-1-2-7-23-12/h1-8H,9-10H2,(H2,25,26,28,29).
What are the key properties of 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione?
7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione has a molecular weight of 417.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 90425196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).