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

C28H33F3N6O5 — CID 139476407

IUPAC1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate
SMILESCCCOC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O5/c1-5-12-36-25(38)22-24(35(8-4)26(36)39)33-23(37(22)21(7-3)42-27(40)41-13-6-2)19-15-32-34(17-19)16-18-10-9-11-20(14-18)28(29,30)31/h9-11,14-15,17,21H,5-8,12-13,16H2,1-4H3
InChIKeyLKYACXFMXRELKY-UHFFFAOYSA-N
MW590.60 g/mol
LogP5.19
Rot. Bonds11

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

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate (PubChem CID 139476407) has the molecular formula C28H33F3N6O5 and a molecular weight of 590.60 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 propyl carbonate.

Molecular Properties

Compound Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate
PubChem CID139476407
Molecular FormulaC28H33F3N6O5
Molecular Weight590.60 g/mol
Exact Mass590.25
IUPAC Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate
SMILESCCCOC(=O)OC(CC)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O5/c1-5-12-36-25(38)22-24(35(8-4)26(36)39)33-23(37(22)21(7-3)42-27(40)41-13-6-2)19-15-32-34(17-19)16-18-10-9-11-20(14-18)28(29,30)31/h9-11,14-15,17,21H,5-8,12-13,16H2,1-4H3
InChIKeyLKYACXFMXRELKY-UHFFFAOYSA-N
XLogP5.19
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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 propyl carbonate?
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 propyl carbonate (CID 139476407) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate.
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 propyl carbonate?
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 propyl carbonate is CCCOC(=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 propyl carbonate?
The InChIKey is LKYACXFMXRELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5/c1-5-12-36-25(38)22-24(35(8-4)26(36)39)33-23(37(22)21(7-3)42-27(40)41-13-6-2)19-15-32-34(17-19)16-18-10-9-11-20(14-18)28(29,30)31/h9-11,14-15,17,21H,5-8,12-13,16H2,1-4H3.
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 propyl carbonate?
1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl propyl carbonate has a molecular weight of 590.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 11 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 propyl carbonate is sourced from PubChem (CID 139476407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).