7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H19ClF3N5O4 — CID 90402710

IUPAC7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccn2)c1=O
InChIInChI=1S/C26H19ClF3N5O4/c1-33-23(36)21-22(35(25(33)37)15-18-5-2-3-12-31-18)32-24(34(21)14-16-8-10-17(27)11-9-16)38-19-6-4-7-20(13-19)39-26(28,29)30/h2-13H,14-15H2,1H3
InChIKeyHWTCGSWAEPWDRC-UHFFFAOYSA-N
MW557.92 g/mol
LogP4.73
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402710) has the molecular formula C26H19ClF3N5O4 and a molecular weight of 557.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402710
Molecular FormulaC26H19ClF3N5O4
Molecular Weight557.92 g/mol
Exact Mass557.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccn2)c1=O
InChIInChI=1S/C26H19ClF3N5O4/c1-33-23(36)21-22(35(25(33)37)15-18-5-2-3-12-31-18)32-24(34(21)14-16-8-10-17(27)11-9-16)38-19-6-4-7-20(13-19)39-26(28,29)30/h2-13H,14-15H2,1H3
InChIKeyHWTCGSWAEPWDRC-UHFFFAOYSA-N
XLogP4.73
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]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 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402710) is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccn2)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is HWTCGSWAEPWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O4/c1-33-23(36)21-22(35(25(33)37)15-18-5-2-3-12-31-18)32-24(34(21)14-16-8-10-17(27)11-9-16)38-19-6-4-7-20(13-19)39-26(28,29)30/h2-13H,14-15H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 557.92 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).