[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate

C25H27F3N6O3 — CID 56948792

IUPAC[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1cnc2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C25H27F3N6O3/c1-5-9-32-14-29-21-19(22(32)35)31-20(34(21)15-37-23(36)24(2,3)4)17-11-30-33(13-17)12-16-7-6-8-18(10-16)25(26,27)28/h6-8,10-11,13-14H,5,9,12,15H2,1-4H3
InChIKeyQNWUFXOUMSFWPZ-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.48
Rot. Bonds7

About [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate

[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate (PubChem CID 56948792) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate
PubChem CID56948792
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1cnc2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C25H27F3N6O3/c1-5-9-32-14-29-21-19(22(32)35)31-20(34(21)15-37-23(36)24(2,3)4)17-11-30-33(13-17)12-16-7-6-8-18(10-16)25(26,27)28/h6-8,10-11,13-14H,5,9,12,15H2,1-4H3
InChIKeyQNWUFXOUMSFWPZ-UHFFFAOYSA-N
XLogP4.48
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate (CID 56948792) is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate is CCCn1cnc2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)(C)C)c1=O.
What is the InChIKey of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QNWUFXOUMSFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-5-9-32-14-29-21-19(22(32)35)31-20(34(21)15-37-23(36)24(2,3)4)17-11-30-33(13-17)12-16-7-6-8-18(10-16)25(26,27)28/h6-8,10-11,13-14H,5,9,12,15H2,1-4H3.
What are the key properties of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate?
[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 516.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).