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

C25H29F3N6O2 — CID 123949381

IUPAC[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC1N=CNc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)C(C)(C)C)c21
InChIInChI=1S/C25H29F3N6O2/c1-5-7-19-20-21(30-14-29-19)32-22(34(20)15-36-23(35)24(2,3)4)17-11-31-33(13-17)12-16-8-6-9-18(10-16)25(26,27)28/h6,8-11,13-14,19H,5,7,12,15H2,1-4H3,(H,29,30)
InChIKeyQNBCOMIWWGVCBA-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.66
Rot. Bonds7

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

[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 123949381) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID123949381
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC1N=CNc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)C(C)(C)C)c21
InChIInChI=1S/C25H29F3N6O2/c1-5-7-19-20-21(30-14-29-19)32-22(34(20)15-36-23(35)24(2,3)4)17-11-31-33(13-17)12-16-8-6-9-18(10-16)25(26,27)28/h6,8-11,13-14,19H,5,7,12,15H2,1-4H3,(H,29,30)
InChIKeyQNBCOMIWWGVCBA-UHFFFAOYSA-N
XLogP5.66
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
CID 66806895
4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
CID 66813463
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159027206
[4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 87167989
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
1-[[3-ethyl-2-hydroxy-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-7-yl]methoxy]ethyl cyclohexanecarboxylate
CID 166979964
3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
CID 139476409
bis[[2-cyclopropyl-6-(3-oxopropyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-9-yl]methoxy]-oxophosphanium
CID 88920061
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913580
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272

Frequently Asked Questions

What is the IUPAC name of [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate (CID 123949381) is [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate is CCCC1N=CNc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)C(C)(C)C)c21.
What is the InChIKey of [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QNBCOMIWWGVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-5-7-19-20-21(30-14-29-19)32-22(34(20)15-36-23(35)24(2,3)4)17-11-31-33(13-17)12-16-8-6-9-18(10-16)25(26,27)28/h6,8-11,13-14,19H,5,7,12,15H2,1-4H3,(H,29,30).
What are the key properties of [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate?
[6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 502.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).