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

C25H21N7O2S — CID 134205589

IUPAC3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H21N7O2S/c1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18/h3-12,15H,2,13-14H2,1H3,(H,29,33,34)
InChIKeyCTEOQFKRPWTAIL-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.32
Rot. Bonds6

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

3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 134205589) has the molecular formula C25H21N7O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
PubChem CID134205589
Molecular FormulaC25H21N7O2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H21N7O2S/c1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18/h3-12,15H,2,13-14H2,1H3,(H,29,33,34)
InChIKeyCTEOQFKRPWTAIL-UHFFFAOYSA-N
XLogP3.32
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione (CID 134205589) is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.
What is the InChIKey of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is CTEOQFKRPWTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S/c1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18/h3-12,15H,2,13-14H2,1H3,(H,29,33,34).
What are the key properties of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?
3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 483.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134205589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).