3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione

C24H22N8O2S — CID 134205585

IUPAC3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H22N8O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34)
InChIKeySKSXYOVDFRKNIW-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.65
Rot. Bonds6

About 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione

3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 134205585) has the molecular formula C24H22N8O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
PubChem CID134205585
Molecular FormulaC24H22N8O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC Name3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H22N8O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34)
InChIKeySKSXYOVDFRKNIW-UHFFFAOYSA-N
XLogP2.65
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (CID 134205585) is 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.
What is the InChIKey of 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is SKSXYOVDFRKNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2S/c1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18/h4-11,14H,3,12-13H2,1-2H3,(H,27,33,34).
What are the key properties of 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 486.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134205585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).