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

C25H22ClF3N4O5 — CID 90402667

IUPAC7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(CO)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O5/c1-31-21-20(22(35)33(24(31)36)17-9-15(10-17)13-34)32(12-14-5-7-16(26)8-6-14)23(30-21)37-18-3-2-4-19(11-18)38-25(27,28)29/h2-8,11,15,17,34H,9-10,12-13H2,1H3
InChIKeyISTXENXSCNAJFS-UHFFFAOYSA-N
MW550.92 g/mol
LogP4.23
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402667) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402667
Molecular FormulaC25H22ClF3N4O5
Molecular Weight550.92 g/mol
Exact Mass550.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(CO)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O5/c1-31-21-20(22(35)33(24(31)36)17-9-15(10-17)13-34)32(12-14-5-7-16(26)8-6-14)23(30-21)37-18-3-2-4-19(11-18)38-25(27,28)29/h2-8,11,15,17,34H,9-10,12-13H2,1H3
InChIKeyISTXENXSCNAJFS-UHFFFAOYSA-N
XLogP4.23
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402667) is 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(C2CC(CO)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is ISTXENXSCNAJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O5/c1-31-21-20(22(35)33(24(31)36)17-9-15(10-17)13-34)32(12-14-5-7-16(26)8-6-14)23(30-21)37-18-3-2-4-19(11-18)38-25(27,28)29/h2-8,11,15,17,34H,9-10,12-13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 550.92 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)cyclobutyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).