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

C27H31F3N6O4 — CID 66813463

IUPAC4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2CCC(C)(C)C(=O)O)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O4/c1-5-11-36-23(37)20-22(34(6-2)25(36)40)32-21(35(20)12-10-26(3,4)24(38)39)18-14-31-33(16-18)15-17-8-7-9-19(13-17)27(28,29)30/h7-9,13-14,16H,5-6,10-12,15H2,1-4H3,(H,38,39)
InChIKeyISPMTMTYQFHCAU-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.22
Rot. Bonds10

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

4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid (PubChem CID 66813463) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
PubChem CID66813463
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2CCC(C)(C)C(=O)O)n(CC)c1=O
InChIInChI=1S/C27H31F3N6O4/c1-5-11-36-23(37)20-22(34(6-2)25(36)40)32-21(35(20)12-10-26(3,4)24(38)39)18-14-31-33(16-18)15-17-8-7-9-19(13-17)27(28,29)30/h7-9,13-14,16H,5-6,10-12,15H2,1-4H3,(H,38,39)
InChIKeyISPMTMTYQFHCAU-UHFFFAOYSA-N
XLogP4.22
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
[[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid
CID 161101607
[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
1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 139477192
[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate
CID 66630709
sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide
CID 158286672
sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide
CID 157342388
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
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
[1-ethyl-2,4-dioxo-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-5-yl]methoxymethyl dihydrogen phosphate
CID 162782047
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 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) is 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2CCC(C)(C)C(=O)O)n(CC)c1=O.
What is the InChIKey of 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid?
The InChIKey is ISPMTMTYQFHCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-5-11-36-23(37)20-22(34(6-2)25(36)40)32-21(35(20)12-10-26(3,4)24(38)39)18-14-31-33(16-18)15-17-8-7-9-19(13-17)27(28,29)30/h7-9,13-14,16H,5-6,10-12,15H2,1-4H3,(H,38,39).
What are the key properties of 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid?
4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid has a molecular weight of 560.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 66813463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).