1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione

C15H19F3N4O3 — CID 121279253

IUPAC1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CCCC(O)(C(F)(F)F)C1)c(=O)n2C
InChIInChI=1S/C15H19F3N4O3/c1-20-8-19-11-10(20)12(23)22(13(24)21(11)2)7-9-4-3-5-14(25,6-9)15(16,17)18/h8-9,25H,3-7H2,1-2H3
InChIKeyLAPZHWBXQKHFDG-UHFFFAOYSA-N
MW360.34 g/mol
LogP0.92
Rot. Bonds2

About 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 121279253) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID121279253
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CCCC(O)(C(F)(F)F)C1)c(=O)n2C
InChIInChI=1S/C15H19F3N4O3/c1-20-8-19-11-10(20)12(23)22(13(24)21(11)2)7-9-4-3-5-14(25,6-9)15(16,17)18/h8-9,25H,3-7H2,1-2H3
InChIKeyLAPZHWBXQKHFDG-UHFFFAOYSA-N
XLogP0.92
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
CID 145301431
3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
CID 130333203
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
1-[(4-acetylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]purine-2,6-dione
CID 158889283
3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 161496424
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione
CID 145057929
1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
CID 159067192
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione (CID 121279253) is 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC1CCCC(O)(C(F)(F)F)C1)c(=O)n2C.
What is the InChIKey of 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LAPZHWBXQKHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-20-8-19-11-10(20)12(23)22(13(24)21(11)2)7-9-4-3-5-14(25,6-9)15(16,17)18/h8-9,25H,3-7H2,1-2H3.
What are the key properties of 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 360.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 121279253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).