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

C23H29N7O4S2 — CID 22427184

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N7O4S2/c1-17-20(36(33,34)30-13-11-28(12-14-30)23-24-7-6-8-25-23)19-21(35-17)26-16-29(22(19)32)15-18(31)27-9-4-2-3-5-10-27/h6-8,16H,2-5,9-15H2,1H3
InChIKeyYPSAORPBMACUDJ-UHFFFAOYSA-N
MW531.66 g/mol
LogP1.47
Rot. Bonds5

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

3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (PubChem CID 22427184) has the molecular formula C23H29N7O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-[2-(azepan-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-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
PubChem CID22427184
Molecular FormulaC23H29N7O4S2
Molecular Weight531.66 g/mol
Exact Mass531.17
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N7O4S2/c1-17-20(36(33,34)30-13-11-28(12-14-30)23-24-7-6-8-25-23)19-21(35-17)26-16-29(22(19)32)15-18(31)27-9-4-2-3-5-10-27/h6-8,16H,2-5,9-15H2,1H3
InChIKeyYPSAORPBMACUDJ-UHFFFAOYSA-N
XLogP1.47
TPSA121.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
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
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
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
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
ethyl 1-[2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 5322557
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-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-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (CID 22427184) is 3-[2-(azepan-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-(azepan-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-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YPSAORPBMACUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S2/c1-17-20(36(33,34)30-13-11-28(12-14-30)23-24-7-6-8-25-23)19-21(35-17)26-16-29(22(19)32)15-18(31)27-9-4-2-3-5-10-27/h6-8,16H,2-5,9-15H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
3-[2-(azepan-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 531.66 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-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 22427184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).