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

C24H21ClN8O2S — CID 134220516

IUPAC8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H21ClN8O2S/c1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35)
InChIKeyVHQNCXRAUFMYLH-UHFFFAOYSA-N
MW521.01 g/mol
LogP3.31
Rot. Bonds6

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

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 134220516) has the molecular formula C24H21ClN8O2S and a molecular weight of 521.01 g/mol. Its IUPAC name is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
PubChem CID134220516
Molecular FormulaC24H21ClN8O2S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC Name8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H21ClN8O2S/c1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35)
InChIKeyVHQNCXRAUFMYLH-UHFFFAOYSA-N
XLogP3.31
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione (CID 134220516) is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.
What is the InChIKey of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is VHQNCXRAUFMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2S/c1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35).
What are the key properties of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione?
8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 521.01 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134220516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).