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

C24H21F3N4O5 — CID 90402965

IUPAC7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C24H21F3N4O5/c1-29-20-19(21(33)31(23(29)34)15-10-16(32)11-15)30(13-14-6-3-2-4-7-14)22(28-20)35-17-8-5-9-18(12-17)36-24(25,26)27/h2-9,12,15-16,32H,10-11,13H2,1H3
InChIKeyWYZYWXRDFBCRBO-UHFFFAOYSA-N
MW502.45 g/mol
LogP3.33
Rot. Bonds6

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

7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402965) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402965
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C24H21F3N4O5/c1-29-20-19(21(33)31(23(29)34)15-10-16(32)11-15)30(13-14-6-3-2-4-7-14)22(28-20)35-17-8-5-9-18(12-17)36-24(25,26)27/h2-9,12,15-16,32H,10-11,13H2,1H3
InChIKeyWYZYWXRDFBCRBO-UHFFFAOYSA-N
XLogP3.33
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402965) is 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is WYZYWXRDFBCRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c1-29-20-19(21(33)31(23(29)34)15-10-16(32)11-15)30(13-14-6-3-2-4-7-14)22(28-20)35-17-8-5-9-18(12-17)36-24(25,26)27/h2-9,12,15-16,32H,10-11,13H2,1H3.
What are the key properties of 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 502.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).