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

C20H16F3N5O3 — CID 90403182

IUPAC3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C20H16F3N5O3/c1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23/h2-9H,10-11H2,1H3,(H,26,29,30)
InChIKeyCWSOYIAMEKKVAG-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.36
Rot. Bonds5

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

3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90403182) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90403182
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C20H16F3N5O3/c1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23/h2-9H,10-11H2,1H3,(H,26,29,30)
InChIKeyCWSOYIAMEKKVAG-UHFFFAOYSA-N
XLogP2.36
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90403182) is 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.
What is the InChIKey of 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is CWSOYIAMEKKVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23/h2-9H,10-11H2,1H3,(H,26,29,30).
What are the key properties of 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 431.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90403182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).