3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one

C29H32N8O5S2 — CID 46246287

IUPAC3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)cc1
InChIInChI=1S/C29H32N8O5S2/c1-20(38)22-4-6-23(7-5-22)33-10-12-34(13-11-33)24(39)18-36-19-32-27-25(28(36)40)26(21(2)43-27)44(41,42)37-16-14-35(15-17-37)29-30-8-3-9-31-29/h3-9,19H,10-18H2,1-2H3
InChIKeyXLFRGBMWZHLPCC-UHFFFAOYSA-N
MW636.76 g/mol
LogP1.62
Rot. Bonds7

About 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one

3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46246287) has the molecular formula C29H32N8O5S2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
PubChem CID46246287
Molecular FormulaC29H32N8O5S2
Molecular Weight636.76 g/mol
Exact Mass636.19
IUPAC Name3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)cc1
InChIInChI=1S/C29H32N8O5S2/c1-20(38)22-4-6-23(7-5-22)33-10-12-34(13-11-33)24(39)18-36-19-32-27-25(28(36)40)26(21(2)43-27)44(41,42)37-16-14-35(15-17-37)29-30-8-3-9-31-29/h3-9,19H,10-18H2,1-2H3
InChIKeyXLFRGBMWZHLPCC-UHFFFAOYSA-N
XLogP1.62
TPSA141.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 5166999
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
ethyl 1-[2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 46246243
2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46503380
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46505204
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46246220
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 126478791
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98190792
5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 98183270

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (CID 46246287) is 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one is CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XLFRGBMWZHLPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O5S2/c1-20(38)22-4-6-23(7-5-22)33-10-12-34(13-11-33)24(39)18-36-19-32-27-25(28(36)40)26(21(2)43-27)44(41,42)37-16-14-35(15-17-37)29-30-8-3-9-31-29/h3-9,19H,10-18H2,1-2H3.
What are the key properties of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 636.76 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46246287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).