2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C29H31ClN8O4 — CID 54278226

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 54278226) has the molecular formula C29H31ClN8O4 and a molecular weight of 591.07 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 54278226
• Molecular Formula: C29H31ClN8O4
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CC2CN(C(=O)c3cccnc3)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1OC
• InChI: InChI=1S/C29H31ClN8O4/c1-41-23-6-5-20(14-24(23)42-2)7-9-33-27(39)15-22-18-36(28(40)21-4-3-8-31-17-21)12-13-38(22)26-16-25(30)34-29(35-26)37-11-10-32-19-37/h3-6,8,10-11,14,16-17,19,22H,7,9,12-13,15,18H2,1-2H3,(H,33,39)
• InChIKey: ROXZRAIUEIQZJB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 54278226) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CC2CN(C(=O)c3cccnc3)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1OC.

What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is ROXZRAIUEIQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O4/c1-41-23-6-5-20(14-24(23)42-2)7-9-33-27(39)15-22-18-36(28(40)21-4-3-8-31-17-21)12-13-38(22)26-16-25(30)34-29(35-26)37-11-10-32-19-37/h3-6,8,10-11,14,16-17,19,22H,7,9,12-13,15,18H2,1-2H3,(H,33,39).

What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 591.07 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 54278226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).