7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one

C25H18F6N6O2 — CID 129140170

IUPAC7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIInChI=1S/C25H18F6N6O2/c1-35-13-19(24(26,27)28)33-21(35)15-9-7-14(8-10-15)12-37-22-17(36(2)23(37)38)11-32-20(34-22)16-5-3-4-6-18(16)39-25(29,30)31/h3-11,13H,12H2,1-2H3
InChIKeyBXYQFRASIIQQGS-UHFFFAOYSA-N
MW548.45 g/mol
LogP5.16
Rot. Bonds5

About 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one (PubChem CID 129140170) has the molecular formula C25H18F6N6O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one
PubChem CID129140170
Molecular FormulaC25H18F6N6O2
Molecular Weight548.45 g/mol
Exact Mass548.14
IUPAC Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIInChI=1S/C25H18F6N6O2/c1-35-13-19(24(26,27)28)33-21(35)15-9-7-14(8-10-15)12-37-22-17(36(2)23(37)38)11-32-20(34-22)16-5-3-4-6-18(16)39-25(29,30)31/h3-11,13H,12H2,1-2H3
InChIKeyBXYQFRASIIQQGS-UHFFFAOYSA-N
XLogP5.16
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-(2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139846
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
CID 170931850
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
CID 129139592
2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 170932002
9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 129140148
1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol
CID 175510665
7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 129139925
2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135229
7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135221
7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
CID 165135363
2-(2-methoxyphenyl)-5-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
CID 172838907

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one (CID 129140170) is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1.
What is the InChIKey of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one?
The InChIKey is BXYQFRASIIQQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O2/c1-35-13-19(24(26,27)28)33-21(35)15-9-7-14(8-10-15)12-37-22-17(36(2)23(37)38)11-32-20(34-22)16-5-3-4-6-18(16)39-25(29,30)31/h3-11,13H,12H2,1-2H3.
What are the key properties of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one?
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one has a molecular weight of 548.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one is sourced from PubChem (CID 129140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).