7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C27H26ClF3N4O6 — CID 90402328

IUPAC7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC1(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)OCCO1
InChIInChI=1S/C27H26ClF3N4O6/c1-3-26(38-13-14-39-26)11-12-34-23(36)21-22(33(2)25(34)37)32-24(35(21)16-17-7-9-18(28)10-8-17)40-19-5-4-6-20(15-19)41-27(29,30)31/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFATVPFGNSIMMPH-UHFFFAOYSA-N
MW594.97 g/mol
LogP4.83
Rot. Bonds9

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

7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402328) has the molecular formula C27H26ClF3N4O6 and a molecular weight of 594.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402328
Molecular FormulaC27H26ClF3N4O6
Molecular Weight594.97 g/mol
Exact Mass594.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC1(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)OCCO1
InChIInChI=1S/C27H26ClF3N4O6/c1-3-26(38-13-14-39-26)11-12-34-23(36)21-22(33(2)25(34)37)32-24(35(21)16-17-7-9-18(28)10-8-17)40-19-5-4-6-20(15-19)41-27(29,30)31/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFATVPFGNSIMMPH-UHFFFAOYSA-N
XLogP4.83
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.97
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402328) is 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCC1(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)OCCO1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is FATVPFGNSIMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O6/c1-3-26(38-13-14-39-26)11-12-34-23(36)21-22(33(2)25(34)37)32-24(35(21)16-17-7-9-18(28)10-8-17)40-19-5-4-6-20(15-19)41-27(29,30)31/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 594.97 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).