2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide

C27H27N5O5 — CID 22511090

About 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide (PubChem CID 22511090) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
• PubChem CID: 22511090
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1OC
• InChI: InChI=1S/C27H27N5O5/c1-35-21-9-8-18(16-22(21)36-2)17-23(33)30-24-19-6-3-4-7-20(19)37-25(24)26(34)31-12-14-32(15-13-31)27-28-10-5-11-29-27/h3-11,16H,12-15,17H2,1-2H3,(H,30,33)
• InChIKey: GOYLTMCNEVADIE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide (CID 22511090) is 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide is COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide?

The InChIKey is GOYLTMCNEVADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-35-21-9-8-18(16-22(21)36-2)17-23(33)30-24-19-6-3-4-7-20(19)37-25(24)26(34)31-12-14-32(15-13-31)27-28-10-5-11-29-27/h3-11,16H,12-15,17H2,1-2H3,(H,30,33).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide is sourced from PubChem (CID 22511090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).