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

C16H18F3N5O3S — CID 121279319

IUPAC3,7-dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
SMILESCc1nc(C(C)(O)C(F)(F)F)sc1CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H18F3N5O3S/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/h7,27H,5-6H2,1-4H3
InChIKeyGBUUVZVXXYONHL-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.21
Rot. Bonds4

About 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

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 (PubChem CID 121279319) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
PubChem CID121279319
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC Name3,7-dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
SMILESCc1nc(C(C)(O)C(F)(F)F)sc1CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H18F3N5O3S/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/h7,27H,5-6H2,1-4H3
InChIKeyGBUUVZVXXYONHL-UHFFFAOYSA-N
XLogP1.21
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)-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)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione (CID 121279319) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(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)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione?
The InChIKey is GBUUVZVXXYONHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/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/h7,27H,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)-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)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione has a molecular weight of 417.41 g/mol, XLogP of 1.21, 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)-1,3-thiazol-5-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 121279319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).