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

C18H20F3N5O3S — CID 121279334

IUPAC7-(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
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2)n(C)c1=O
InChIInChI=1S/C18H20F3N5O3S/c1-9-11(23-15(30-9)17(2,29)18(19,20)21)7-26-14(27)12-13(24(3)16(26)28)22-8-25(12)6-10-4-5-10/h8,10,29H,4-7H2,1-3H3
InChIKeyKFSNRDJGCPJVDL-UHFFFAOYSA-N
MW443.45 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 121279334) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID121279334
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name7-(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
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2)n(C)c1=O
InChIInChI=1S/C18H20F3N5O3S/c1-9-11(23-15(30-9)17(2,29)18(19,20)21)7-26-14(27)12-13(24(3)16(26)28)22-8-25(12)6-10-4-5-10/h8,10,29H,4-7H2,1-3H3
InChIKeyKFSNRDJGCPJVDL-UHFFFAOYSA-N
XLogP1.89
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
7-[(2-Cyclobutylcyclopropyl)methyl]-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 129099977
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
3-(cyclopropylmethyl)-5-[formyl(methyl)amino]-N-methyl-N-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]imidazole-4-carboxamide
CID 130333400
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is KFSNRDJGCPJVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3S/c1-9-11(23-15(30-9)17(2,29)18(19,20)21)7-26-14(27)12-13(24(3)16(26)28)22-8-25(12)6-10-4-5-10/h8,10,29H,4-7H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 443.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121279334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).