5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

C18H25N5O2S — CID 120997100

IUPAC5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCC(N4CCNCC4)C3)c(=O)c2c1C
InChIInChI=1S/C18H25N5O2S/c1-12-13(2)26-17-16(12)18(25)23(11-20-17)10-15(24)22-6-3-14(9-22)21-7-4-19-5-8-21/h11,14,19H,3-10H2,1-2H3
InChIKeyKESIRJYMRLTDQT-UHFFFAOYSA-N
MW375.50 g/mol
LogP0.58
Rot. Bonds3

About 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 120997100) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID120997100
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCC(N4CCNCC4)C3)c(=O)c2c1C
InChIInChI=1S/C18H25N5O2S/c1-12-13(2)26-17-16(12)18(25)23(11-20-17)10-15(24)22-6-3-14(9-22)21-7-4-19-5-8-21/h11,14,19H,3-10H2,1-2H3
InChIKeyKESIRJYMRLTDQT-UHFFFAOYSA-N
XLogP0.58
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 4613780
5,6-dimethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 6938222
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 120806781
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
ethyl 3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809449
2,3-dimethyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 120995703

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 120997100) is 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCC(N4CCNCC4)C3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KESIRJYMRLTDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12-13(2)26-17-16(12)18(25)23(11-20-17)10-15(24)22-6-3-14(9-22)21-7-4-19-5-8-21/h11,14,19H,3-10H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.50 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 120997100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).