3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C20H28N4O3S — CID 92598138

IUPAC3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(CC(=O)N4CCCC4)CC3)c(=O)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-14-15(2)28-18-17(14)19(26)24(13-21-18)12-20(27)5-9-22(10-6-20)11-16(25)23-7-3-4-8-23/h13,27H,3-12H2,1-2H3
InChIKeyNRGKEFKJVLBOST-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.52
Rot. Bonds4

About 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 92598138) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID92598138
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(CC(=O)N4CCCC4)CC3)c(=O)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-14-15(2)28-18-17(14)19(26)24(13-21-18)12-20(27)5-9-22(10-6-20)11-16(25)23-7-3-4-8-23/h13,27H,3-12H2,1-2H3
InChIKeyNRGKEFKJVLBOST-UHFFFAOYSA-N
XLogP1.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110221497
3-[[4-hydroxy-1-[3-(2-methylpiperidin-1-yl)propanoyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110221502
3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598177
3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46955002
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598107
3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598192
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 120806781
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 4613780
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 92598138) is 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(O)CCN(CC(=O)N4CCCC4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NRGKEFKJVLBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-15(2)28-18-17(14)19(26)24(13-21-18)12-20(27)5-9-22(10-6-20)11-16(25)23-7-3-4-8-23/h13,27H,3-12H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92598138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).