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

C16H20F3N5O3S — CID 162575446

IUPAC3,7-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
SMILESCC1N=C(C(C)(O)C(F)(F)F)SC1CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H20F3N5O3S/c1-8-9(28-13(21-8)15(2,27)16(17,18)19)5-6-24-12(25)10-11(20-7-22(10)3)23(4)14(24)26/h7-9,27H,5-6H2,1-4H3
InChIKeyJQPXLLRYKFKADT-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.04
Rot. Bonds4

About 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

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 (PubChem CID 162575446) has the molecular formula C16H20F3N5O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7-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
PubChem CID162575446
Molecular FormulaC16H20F3N5O3S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC Name3,7-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
SMILESCC1N=C(C(C)(O)C(F)(F)F)SC1CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H20F3N5O3S/c1-8-9(28-13(21-8)15(2,27)16(17,18)19)5-6-24-12(25)10-11(20-7-22(10)3)23(4)14(24)26/h7-9,27H,5-6H2,1-4H3
InChIKeyJQPXLLRYKFKADT-UHFFFAOYSA-N
XLogP1.04
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
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-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
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-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione
CID 123893125
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
CID 4005230
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1N=C(C(C)(O)C(F)(F)F)SC1CCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is JQPXLLRYKFKADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S/c1-8-9(28-13(21-8)15(2,27)16(17,18)19)5-6-24-12(25)10-11(20-7-22(10)3)23(4)14(24)26/h7-9,27H,5-6H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 419.43 g/mol, XLogP of 1.04, 4 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-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,3-thiazol-5-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 162575446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).