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

C29H29ClN8O4 — CID 22487557

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

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 22487557) has the molecular formula C29H29ClN8O4 and a molecular weight of 589.06 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-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• PubChem CID: 22487557
• Molecular Formula: C29H29ClN8O4
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• SMILES: O=C(CC1CN(C(=O)c2cccnc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H29ClN8O4/c30-25-16-26(35-29(34-25)37-9-8-32-19-37)38-11-10-36(28(40)21-2-1-6-31-17-21)18-22(38)15-27(39)33-7-5-20-3-4-23-24(14-20)42-13-12-41-23/h1-4,6,8-9,14,16-17,19,22H,5,7,10-13,15,18H2,(H,33,39)
• InChIKey: DACZHBXOGILRSW-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	2.56
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-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 22487557) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is O=C(CC1CN(C(=O)c2cccnc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCCc1ccc2c(c1)OCCO2.

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

The InChIKey is DACZHBXOGILRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O4/c30-25-16-26(35-29(34-25)37-9-8-32-19-37)38-11-10-36(28(40)21-2-1-6-31-17-21)18-22(38)15-27(39)33-7-5-20-3-4-23-24(14-20)42-13-12-41-23/h1-4,6,8-9,14,16-17,19,22H,5,7,10-13,15,18H2,(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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 589.06 g/mol, XLogP of 2.56, 8 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 22487557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).