3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione

C23H24ClF3N6O2 — CID 59395800

IUPAC3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2cn(Cc3ccccc3C(F)(F)F)cn2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H24ClF3N6O2/c1-2-3-10-32-19-18(29-21(24)30-19)20(34)33(22(32)35)11-6-8-16-13-31(14-28-16)12-15-7-4-5-9-17(15)23(25,26)27/h4-5,7,9,13-14H,2-3,6,8,10-12H2,1H3,(H,29,30)
InChIKeyNGAVLJITHWXYED-UHFFFAOYSA-N
MW508.93 g/mol
LogP4.24
Rot. Bonds9

About 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395800) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395800
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC Name3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2cn(Cc3ccccc3C(F)(F)F)cn2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H24ClF3N6O2/c1-2-3-10-32-19-18(29-21(24)30-19)20(34)33(22(32)35)11-6-8-16-13-31(14-28-16)12-15-7-4-5-9-17(15)23(25,26)27/h4-5,7,9,13-14H,2-3,6,8,10-12H2,1H3,(H,29,30)
InChIKeyNGAVLJITHWXYED-UHFFFAOYSA-N
XLogP4.24
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione with MolForge

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Related Compounds

1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
CID 66813051
3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395698
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid
CID 68518919
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
CID 59395513
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
CID 59395623
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione (CID 59395800) is 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2cn(Cc3ccccc3C(F)(F)F)cn2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is NGAVLJITHWXYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c1-2-3-10-32-19-18(29-21(24)30-19)20(34)33(22(32)35)11-6-8-16-13-31(14-28-16)12-15-7-4-5-9-17(15)23(25,26)27/h4-5,7,9,13-14H,2-3,6,8,10-12H2,1H3,(H,29,30).
What are the key properties of 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 508.93 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).