methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate

C25H19F3N6O3 — CID 129139685

IUPACmethyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H19F3N6O3/c1-33-13-19(25(26,27)28)31-21(33)15-9-7-14(8-10-15)12-34-22-18(30-24(34)36)11-29-20(32-22)16-5-3-4-6-17(16)23(35)37-2/h3-11,13H,12H2,1-2H3,(H,30,36)
InChIKeyHJJFFRWMQGCHDK-UHFFFAOYSA-N
MW508.46 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate

methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate (PubChem CID 129139685) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
PubChem CID129139685
Molecular FormulaC25H19F3N6O3
Molecular Weight508.46 g/mol
Exact Mass508.15
IUPAC Namemethyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H19F3N6O3/c1-33-13-19(25(26,27)28)31-21(33)15-9-7-14(8-10-15)12-34-22-18(30-24(34)36)11-29-20(32-22)16-5-3-4-6-17(16)23(35)37-2/h3-11,13H,12H2,1-2H3,(H,30,36)
InChIKeyHJJFFRWMQGCHDK-UHFFFAOYSA-N
XLogP4.04
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The IUPAC name of methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate (CID 129139685) is methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The canonical SMILES for methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate is COC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
The InChIKey is HJJFFRWMQGCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c1-33-13-19(25(26,27)28)31-21(33)15-9-7-14(8-10-15)12-34-22-18(30-24(34)36)11-29-20(32-22)16-5-3-4-6-17(16)23(35)37-2/h3-11,13H,12H2,1-2H3,(H,30,36).
What are the key properties of methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate?
methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate has a molecular weight of 508.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate is sourced from PubChem (CID 129139685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).