7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H23F3N4O5 — CID 90402349

IUPAC7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C24H23F3N4O5/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3
InChIKeyFFNPLKZYLCJAOJ-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.50
Rot. Bonds9

About 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402349) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402349
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C24H23F3N4O5/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3
InChIKeyFFNPLKZYLCJAOJ-UHFFFAOYSA-N
XLogP3.50
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-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-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402349) is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is FFNPLKZYLCJAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3.
What are the key properties of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 504.47 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).