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

C29H34N8O4S2 — CID 15987682

About 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

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 (PubChem CID 15987682) has the molecular formula C29H34N8O4S2 and a molecular weight of 622.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 15987682
• Molecular Formula: C29H34N8O4S2
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.21
• IUPAC Name: 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
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)c1
• InChI: InChI=1S/C29H34N8O4S2/c1-20-5-6-21(2)23(17-20)33-9-11-34(12-10-33)24(38)18-36-19-32-27-25(28(36)39)26(22(3)42-27)43(40,41)37-15-13-35(14-16-37)29-30-7-4-8-31-29/h4-8,17,19H,9-16,18H2,1-3H3
• InChIKey: SIIXYAGDROKTPS-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 124.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C)c(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)c1.

What is the InChIKey of 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?

The InChIKey is SIIXYAGDROKTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S2/c1-20-5-6-21(2)23(17-20)33-9-11-34(12-10-33)24(38)18-36-19-32-27-25(28(36)39)26(22(3)42-27)43(40,41)37-15-13-35(14-16-37)29-30-7-4-8-31-29/h4-8,17,19H,9-16,18H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 622.78 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 15987682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).