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

C21H26F3N5O3S — CID 129099895

IUPAC7-(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
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CCCCC2)n(C)c1=O
InChIInChI=1S/C21H26F3N5O3S/c1-12-14(26-18(33-12)20(2,32)21(22,23)24)10-29-17(30)15-16(27(3)19(29)31)25-11-28(15)9-13-7-5-4-6-8-13/h11,13,32H,4-10H2,1-3H3
InChIKeyHCWUWILFQPFBAF-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.06
Rot. Bonds5

About 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

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 (PubChem CID 129099895) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID129099895
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name7-(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
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CCCCC2)n(C)c1=O
InChIInChI=1S/C21H26F3N5O3S/c1-12-14(26-18(33-12)20(2,32)21(22,23)24)10-29-17(30)15-16(27(3)19(29)31)25-11-28(15)9-13-7-5-4-6-8-13/h11,13,32H,4-10H2,1-3H3
InChIKeyHCWUWILFQPFBAF-UHFFFAOYSA-N
XLogP3.06
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CCCCC2)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is HCWUWILFQPFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-12-14(26-18(33-12)20(2,32)21(22,23)24)10-29-17(30)15-16(27(3)19(29)31)25-11-28(15)9-13-7-5-4-6-8-13/h11,13,32H,4-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 485.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129099895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).