1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate

C28H33F3N6O4 — CID 139476405

IUPAC1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate
SMILESCCCC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O4/c1-5-10-22(38)41-21(7-3)37-23-25(35(8-4)27(40)36(13-6-2)26(23)39)33-24(37)19-15-32-34(17-19)16-18-11-9-12-20(14-18)28(29,30)31/h9,11-12,14-15,17,21H,5-8,10,13,16H2,1-4H3
InChIKeyLDNRVUZCHCADND-UHFFFAOYSA-N
MW574.60 g/mol
LogP4.97
Rot. Bonds11

About 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate (PubChem CID 139476405) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate.

Molecular Properties

Compound Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate
PubChem CID139476405
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate
SMILESCCCC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O4/c1-5-10-22(38)41-21(7-3)37-23-25(35(8-4)27(40)36(13-6-2)26(23)39)33-24(37)19-15-32-34(17-19)16-18-11-9-12-20(14-18)28(29,30)31/h9,11-12,14-15,17,21H,5-8,10,13,16H2,1-4H3
InChIKeyLDNRVUZCHCADND-UHFFFAOYSA-N
XLogP4.97
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate?
The IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate (CID 139476405) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate.
What is the SMILES notation for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate?
The canonical SMILES for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate is CCCC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
What is the InChIKey of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate?
The InChIKey is LDNRVUZCHCADND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-5-10-22(38)41-21(7-3)37-23-25(35(8-4)27(40)36(13-6-2)26(23)39)33-24(37)19-15-32-34(17-19)16-18-11-9-12-20(14-18)28(29,30)31/h9,11-12,14-15,17,21H,5-8,10,13,16H2,1-4H3.
What are the key properties of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate?
1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate has a molecular weight of 574.60 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate is sourced from PubChem (CID 139476405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).