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

C29H33F3N6O4 — CID 66820350

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O
InChIInChI=1S/C29H33F3N6O4/c1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3
InChIKeyWSTPVAWMPISBED-UHFFFAOYSA-N
MW586.62 g/mol
LogP4.80
Rot. Bonds9

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate (PubChem CID 66820350) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 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 cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate
PubChem CID66820350
Molecular FormulaC29H33F3N6O4
Molecular Weight586.62 g/mol
Exact Mass586.25
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O
InChIInChI=1S/C29H33F3N6O4/c1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3
InChIKeyWSTPVAWMPISBED-UHFFFAOYSA-N
XLogP4.80
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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 cyclohexanecarboxylate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate (CID 66820350) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate.
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 cyclohexanecarboxylate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCCC2)n(CC)c1=O.
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 cyclohexanecarboxylate?
The InChIKey is WSTPVAWMPISBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-3-13-37-26(39)23-25(36(4-2)28(37)41)34-24(38(23)18-42-27(40)20-10-6-5-7-11-20)21-15-33-35(17-21)16-19-9-8-12-22(14-19)29(30,31)32/h8-9,12,14-15,17,20H,3-7,10-11,13,16,18H2,1-2H3.
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 cyclohexanecarboxylate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate has a molecular weight of 586.62 g/mol, XLogP of 4.80, 9 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 cyclohexanecarboxylate is sourced from PubChem (CID 66820350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).