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

C27H27F3N8O4 — CID 139476425

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cn(C)cn2)n(CC)c1=O
InChIInChI=1S/C27H27F3N8O4/c1-4-9-37-24(39)21-23(36(5-2)26(37)41)33-22(38(21)16-42-25(40)20-14-34(3)15-31-20)18-11-32-35(13-18)12-17-7-6-8-19(10-17)27(28,29)30/h6-8,10-11,13-15H,4-5,9,12,16H2,1-3H3
InChIKeyURGSQIYOXUDNLJ-UHFFFAOYSA-N
MW584.56 g/mol
LogP3.27
Rot. Bonds9

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate (PubChem CID 139476425) has the molecular formula C27H27F3N8O4 and a molecular weight of 584.56 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 1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate
PubChem CID139476425
Molecular FormulaC27H27F3N8O4
Molecular Weight584.56 g/mol
Exact Mass584.21
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cn(C)cn2)n(CC)c1=O
InChIInChI=1S/C27H27F3N8O4/c1-4-9-37-24(39)21-23(36(5-2)26(37)41)33-22(38(21)16-42-25(40)20-14-34(3)15-31-20)18-11-32-35(13-18)12-17-7-6-8-19(10-17)27(28,29)30/h6-8,10-11,13-15H,4-5,9,12,16H2,1-3H3
InChIKeyURGSQIYOXUDNLJ-UHFFFAOYSA-N
XLogP3.27
TPSA123.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1,3-dipropyl-8-(1-((3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 44406617
US9884868, Example 274C''
CID 122510556
[1-[3-Oxo-3-(4-pyridin-2-ylanilino)propyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145952530
[1-[3-Oxo-3-[(6-phenylpyridazin-3-yl)amino]propyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145954724
[1-[2-Oxo-2-(4-pyrimidin-5-ylanilino)ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 145955554
[1-[2-Oxo-2-(4-pyridin-2-ylanilino)ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145956326
[1-[2-Oxo-2-(4-pyridin-3-ylanilino)ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145958241
[1-[2-Oxo-2-(4-pyridin-2-ylanilino)ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 145959357
2-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methoxy-1,3,4-oxadiazole
CID 10200634
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate
CID 15986925
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate
CID 15986926
[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

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 1-methylimidazole-4-carboxylate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate (CID 139476425) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate.
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 1-methylimidazole-4-carboxylate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cn(C)cn2)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 1-methylimidazole-4-carboxylate?
The InChIKey is URGSQIYOXUDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O4/c1-4-9-37-24(39)21-23(36(5-2)26(37)41)33-22(38(21)16-42-25(40)20-14-34(3)15-31-20)18-11-32-35(13-18)12-17-7-6-8-19(10-17)27(28,29)30/h6-8,10-11,13-15H,4-5,9,12,16H2,1-3H3.
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 1-methylimidazole-4-carboxylate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-4-carboxylate has a molecular weight of 584.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 12 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 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 139476425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).