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

C25H25N7O3S — CID 134208821

IUPAC3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H25N7O3S/c1-3-30-22-21(23(34)28-24(30)35)32(13-16-6-8-18(9-7-16)31-10-4-5-20(31)33)19(27-22)11-17-14-29-12-15(2)36-25(29)26-17/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,28,34,35)
InChIKeyJKWJZVDIZBVTCO-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.69
Rot. Bonds6

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

3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 134208821) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione
PubChem CID134208821
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H25N7O3S/c1-3-30-22-21(23(34)28-24(30)35)32(13-16-6-8-18(9-7-16)31-10-4-5-20(31)33)19(27-22)11-17-14-29-12-15(2)36-25(29)26-17/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,28,34,35)
InChIKeyJKWJZVDIZBVTCO-UHFFFAOYSA-N
XLogP2.69
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione (CID 134208821) is 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is JKWJZVDIZBVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-3-30-22-21(23(34)28-24(30)35)32(13-16-6-8-18(9-7-16)31-10-4-5-20(31)33)19(27-22)11-17-14-29-12-15(2)36-25(29)26-17/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,28,34,35).
What are the key properties of 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione?
3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 503.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).