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

C24H17F3N6O3 — CID 129139593

IUPAC2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(=O)O)nc32)cc1
InChIInChI=1S/C24H17F3N6O3/c1-32-12-18(24(25,26)27)30-20(32)14-8-6-13(7-9-14)11-33-21-17(29-23(33)36)10-28-19(31-21)15-4-2-3-5-16(15)22(34)35/h2-10,12H,11H2,1H3,(H,29,36)(H,34,35)
InChIKeySDYYLBPYXIPAPA-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.95
Rot. Bonds5

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

2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid (PubChem CID 129139593) has the molecular formula C24H17F3N6O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
PubChem CID129139593
Molecular FormulaC24H17F3N6O3
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(=O)O)nc32)cc1
InChIInChI=1S/C24H17F3N6O3/c1-32-12-18(24(25,26)27)30-20(32)14-8-6-13(7-9-14)11-33-21-17(29-23(33)36)10-28-19(31-21)15-4-2-3-5-16(15)22(34)35/h2-10,12H,11H2,1H3,(H,29,36)(H,34,35)
InChIKeySDYYLBPYXIPAPA-UHFFFAOYSA-N
XLogP3.95
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The IUPAC name of 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid (CID 129139593) is 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid.
What is the SMILES notation for 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The canonical SMILES for 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(=O)O)nc32)cc1.
What is the InChIKey of 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The InChIKey is SDYYLBPYXIPAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3/c1-32-12-18(24(25,26)27)30-20(32)14-8-6-13(7-9-14)11-33-21-17(29-23(33)36)10-28-19(31-21)15-4-2-3-5-16(15)22(34)35/h2-10,12H,11H2,1H3,(H,29,36)(H,34,35).
What are the key properties of 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid has a molecular weight of 494.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid is sourced from PubChem (CID 129139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).