3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione

C14H14F3N5O3S — CID 121279364

IUPAC3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cnc(C(C)(O)C(F)(F)F)s1)c(=O)n2C
InChIInChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,25H,5H2,1-3H3
InChIKeyDHULAXVIDHZVNG-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.71
Rot. Bonds3

About 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione

3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione (PubChem CID 121279364) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione
PubChem CID121279364
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC Name3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cnc(C(C)(O)C(F)(F)F)s1)c(=O)n2C
InChIInChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,25H,5H2,1-3H3
InChIKeyDHULAXVIDHZVNG-UHFFFAOYSA-N
XLogP0.71
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 3920242
7-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 30992550
1,3-Dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione
CID 136517240
3,7-Dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 121279296
3,7-Dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
CID 121279319
7-(Cyclopropylmethyl)-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 121279334
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-(Cyclohexylmethyl)-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 129099895
2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one
CID 129099970
5-[formyl(methyl)amino]-N,3-dimethyl-N-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]imidazole-4-carboxamide
CID 130333185
7-(Cyclopentylmethyl)-3-methyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione
CID 132136589
7-(Cyclobutylmethyl)-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 132136697

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione (CID 121279364) is 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1cnc(C(C)(O)C(F)(F)F)s1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione?
The InChIKey is DHULAXVIDHZVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,25H,5H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione?
3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione has a molecular weight of 389.36 g/mol, XLogP of 0.71, 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-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 121279364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).