2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide

C25H23ClF3N5O5 — CID 90402669

IUPAC2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H23ClF3N5O5/c1-3-11-30-19(35)14-34-22(36)20-21(32(2)24(34)37)31-23(33(20)13-15-7-9-16(26)10-8-15)38-17-5-4-6-18(12-17)39-25(27,28)29/h4-10,12H,3,11,13-14H2,1-2H3,(H,30,35)
InChIKeyMPRCJUZBRAPYNM-UHFFFAOYSA-N
MW565.94 g/mol
LogP3.82
Rot. Bonds9

About 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide

2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide (PubChem CID 90402669) has the molecular formula C25H23ClF3N5O5 and a molecular weight of 565.94 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide
PubChem CID90402669
Molecular FormulaC25H23ClF3N5O5
Molecular Weight565.94 g/mol
Exact Mass565.13
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H23ClF3N5O5/c1-3-11-30-19(35)14-34-22(36)20-21(32(2)24(34)37)31-23(33(20)13-15-7-9-16(26)10-8-15)38-17-5-4-6-18(12-17)39-25(27,28)29/h4-10,12H,3,11,13-14H2,1-2H3,(H,30,35)
InChIKeyMPRCJUZBRAPYNM-UHFFFAOYSA-N
XLogP3.82
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide (CID 90402669) is 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide?
The InChIKey is MPRCJUZBRAPYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O5/c1-3-11-30-19(35)14-34-22(36)20-21(32(2)24(34)37)31-23(33(20)13-15-7-9-16(26)10-8-15)38-17-5-4-6-18(12-17)39-25(27,28)29/h4-10,12H,3,11,13-14H2,1-2H3,(H,30,35).
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide?
2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide has a molecular weight of 565.94 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]-N-propylacetamide is sourced from PubChem (CID 90402669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).