6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one

C23H28N6O4S2 — CID 3335410

IUPAC6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N6O4S2/c1-17-21(35(32,33)29-9-5-2-6-10-29)20-22(34-17)25-16-28(23(20)31)15-19(30)27-13-11-26(12-14-27)18-7-3-4-8-24-18/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyCJUOVTMTGQENNQ-UHFFFAOYSA-N
MW516.65 g/mol
LogP1.68
Rot. Bonds5

About 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one

6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3335410) has the molecular formula C23H28N6O4S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
PubChem CID3335410
Molecular FormulaC23H28N6O4S2
Molecular Weight516.65 g/mol
Exact Mass516.16
IUPAC Name6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N6O4S2/c1-17-21(35(32,33)29-9-5-2-6-10-29)20-22(34-17)25-16-28(23(20)31)15-19(30)27-13-11-26(12-14-27)18-7-3-4-8-24-18/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyCJUOVTMTGQENNQ-UHFFFAOYSA-N
XLogP1.68
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one (CID 3335410) is 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CJUOVTMTGQENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S2/c1-17-21(35(32,33)29-9-5-2-6-10-29)20-22(34-17)25-16-28(23(20)31)15-19(30)27-13-11-26(12-14-27)18-7-3-4-8-24-18/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one?
6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 516.65 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3335410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).