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

C27H31F3N6O4 — CID 15986927

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O4/c1-6-11-35-23(37)20-22(34(7-2)25(35)39)32-21(36(20)16-40-24(38)26(3,4)5)18-13-31-33(15-18)14-17-9-8-10-19(12-17)27(28,29)30/h8-10,12-13,15H,6-7,11,14,16H2,1-5H3
InChIKeyCGVGNVFPFKLLOD-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.27
Rot. Bonds8

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15986927) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 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 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID15986927
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O4/c1-6-11-35-23(37)20-22(34(7-2)25(35)39)32-21(36(20)16-40-24(38)26(3,4)5)18-13-31-33(15-18)14-17-9-8-10-19(12-17)27(28,29)30/h8-10,12-13,15H,6-7,11,14,16H2,1-5H3
InChIKeyCGVGNVFPFKLLOD-UHFFFAOYSA-N
XLogP4.27
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.27
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 2,2-dimethylpropanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate (CID 15986927) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate.
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 2,2-dimethylpropanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)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 2,2-dimethylpropanoate?
The InChIKey is CGVGNVFPFKLLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-6-11-35-23(37)20-22(34(7-2)25(35)39)32-21(36(20)16-40-24(38)26(3,4)5)18-13-31-33(15-18)14-17-9-8-10-19(12-17)27(28,29)30/h8-10,12-13,15H,6-7,11,14,16H2,1-5H3.
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 2,2-dimethylpropanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 560.58 g/mol, XLogP of 4.27, 8 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 2,2-dimethylpropanoate is sourced from PubChem (CID 15986927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).