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

C15H16F3N5O3S — CID 121279368

IUPAC3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H16F3N5O3S/c1-7-8(20-12(27-7)14(2,26)15(16,17)18)5-23-11(24)9-10(19-6-21(9)3)22(4)13(23)25/h6,26H,5H2,1-4H3
InChIKeyBQUZNXDIOSHWSA-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.02
Rot. Bonds3

About 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

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 (PubChem CID 121279368) has the molecular formula C15H16F3N5O3S and a molecular weight of 403.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
PubChem CID121279368
Molecular FormulaC15H16F3N5O3S
Molecular Weight403.39 g/mol
Exact Mass403.09
IUPAC Name3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H16F3N5O3S/c1-7-8(20-12(27-7)14(2,26)15(16,17)18)5-23-11(24)9-10(19-6-21(9)3)22(4)13(23)25/h6,26H,5H2,1-4H3
InChIKeyBQUZNXDIOSHWSA-UHFFFAOYSA-N
XLogP1.02
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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

3,7-dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
CID 162575446
1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione
CID 159002498
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
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is BQUZNXDIOSHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S/c1-7-8(20-12(27-7)14(2,26)15(16,17)18)5-23-11(24)9-10(19-6-21(9)3)22(4)13(23)25/h6,26H,5H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 403.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121279368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).