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

C28H31F3N6O4 — CID 66820736

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCC2)n(CC)c1=O
InChIInChI=1S/C28H31F3N6O4/c1-3-12-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-41-26(39)19-9-5-6-10-19)20-14-32-34(16-20)15-18-8-7-11-21(13-18)28(29,30)31/h7-8,11,13-14,16,19H,3-6,9-10,12,15,17H2,1-2H3
InChIKeyQTAJHYGEMDSOSF-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.41
Rot. Bonds9

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate (PubChem CID 66820736) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 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 cyclopentanecarboxylate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate
PubChem CID66820736
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCC2)n(CC)c1=O
InChIInChI=1S/C28H31F3N6O4/c1-3-12-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-41-26(39)19-9-5-6-10-19)20-14-32-34(16-20)15-18-8-7-11-21(13-18)28(29,30)31/h7-8,11,13-14,16,19H,3-6,9-10,12,15,17H2,1-2H3
InChIKeyQTAJHYGEMDSOSF-UHFFFAOYSA-N
XLogP4.41
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.41
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 cyclopentanecarboxylate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate (CID 66820736) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate.
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 cyclopentanecarboxylate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C2CCCC2)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 cyclopentanecarboxylate?
The InChIKey is QTAJHYGEMDSOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-3-12-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-41-26(39)19-9-5-6-10-19)20-14-32-34(16-20)15-18-8-7-11-21(13-18)28(29,30)31/h7-8,11,13-14,16,19H,3-6,9-10,12,15,17H2,1-2H3.
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 cyclopentanecarboxylate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate has a molecular weight of 572.59 g/mol, XLogP of 4.41, 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 cyclopentanecarboxylate is sourced from PubChem (CID 66820736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).