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

C28H33F3N6O4 — CID 66820739

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O4/c1-4-7-8-12-22(38)41-18-37-23-25(35(6-3)27(40)36(13-5-2)26(23)39)33-24(37)20-15-32-34(17-20)16-19-10-9-11-21(14-19)28(29,30)31/h9-11,14-15,17H,4-8,12-13,16,18H2,1-3H3
InChIKeyNIWMMPIZFAUKST-UHFFFAOYSA-N
MW574.60 g/mol
LogP4.80
Rot. Bonds12

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate (PubChem CID 66820739) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate
PubChem CID66820739
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C28H33F3N6O4/c1-4-7-8-12-22(38)41-18-37-23-25(35(6-3)27(40)36(13-5-2)26(23)39)33-24(37)20-15-32-34(17-20)16-19-10-9-11-21(14-19)28(29,30)31/h9-11,14-15,17H,4-8,12-13,16,18H2,1-3H3
InChIKeyNIWMMPIZFAUKST-UHFFFAOYSA-N
XLogP4.80
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate (CID 66820739) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate.
What is the SMILES notation for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate is CCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
What is the InChIKey of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate?
The InChIKey is NIWMMPIZFAUKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-4-7-8-12-22(38)41-18-37-23-25(35(6-3)27(40)36(13-5-2)26(23)39)33-24(37)20-15-32-34(17-20)16-19-10-9-11-21(14-19)28(29,30)31/h9-11,14-15,17H,4-8,12-13,16,18H2,1-3H3.
What are the key properties of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate has a molecular weight of 574.60 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate is sourced from PubChem (CID 66820739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).