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

C33H45F3N8O6 — CID 158889283

IUPAC1-[(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
SMILESCC(=O)C1CCC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(O)C(F)(F)F)CC1)c(=O)n2C
InChIInChI=1S/C17H23F3N4O3.C16H22N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26;1-10(21)12-6-4-11(5-7-12)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11,27H,4-8H2,1-3H3;9,11-12H,4-8H2,1-3H3
InChIKeyJEADSTBQEHCTRW-UHFFFAOYSA-N
MW706.77 g/mol
LogP2.38
Rot. Bonds6

About 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

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 (PubChem CID 158889283) has the molecular formula C33H45F3N8O6 and a molecular weight of 706.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158889283
Molecular FormulaC33H45F3N8O6
Molecular Weight706.77 g/mol
Exact Mass706.34
IUPAC Name1-[(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
SMILESCC(=O)C1CCC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(O)C(F)(F)F)CC1)c(=O)n2C
InChIInChI=1S/C17H23F3N4O3.C16H22N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26;1-10(21)12-6-4-11(5-7-12)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11,27H,4-8H2,1-3H3;9,11-12H,4-8H2,1-3H3
InChIKeyJEADSTBQEHCTRW-UHFFFAOYSA-N
XLogP2.38
TPSA160.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
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
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
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
3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 121279368
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
CID 159034286
2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one
CID 129099913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1CCC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(O)C(F)(F)F)CC1)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is JEADSTBQEHCTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3.C16H22N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26;1-10(21)12-6-4-11(5-7-12)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11,27H,4-8H2,1-3H3;9,11-12H,4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 706.77 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158889283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).