4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C26H29Cl2N5O2 — CID 21111178

About 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 21111178) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 21111178
• Molecular Formula: C26H29Cl2N5O2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: CC(Oc1nc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H29Cl2N5O2/c1-17(23-20(27)6-4-7-21(23)28)35-26-24(29)31-16-22(32-26)18-8-10-19(11-9-18)25(34)30-12-5-15-33-13-2-3-14-33/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H2,29,31)(H,30,34)
• InChIKey: DYCFNCARNPWXNS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 21111178) is 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is CC(Oc1nc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl.

What is the InChIKey of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is DYCFNCARNPWXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-17(23-20(27)6-4-7-21(23)28)35-26-24(29)31-16-22(32-26)18-8-10-19(11-9-18)25(34)30-12-5-15-33-13-2-3-14-33/h4,6-11,16-17H,2-3,5,12-15H2,1H3,(H2,29,31)(H,30,34).

What are the key properties of 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 514.46 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 21111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).