3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide

C25H26Cl2FN5O3 — CID 21111090

About 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 21111090) has the molecular formula C25H26Cl2FN5O3 and a molecular weight of 534.42 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 21111090
• Molecular Formula: C25H26Cl2FN5O3
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CC(Oc1nc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H26Cl2FN5O3/c1-15(21-18(26)5-6-19(28)22(21)27)36-25-23(29)31-14-20(32-25)16-3-2-4-17(13-16)24(34)30-7-8-33-9-11-35-12-10-33/h2-6,13-15H,7-12H2,1H3,(H2,29,31)(H,30,34)
• InChIKey: SGVXWWSCKWTDDN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 21111090) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide is CC(Oc1nc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is SGVXWWSCKWTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O3/c1-15(21-18(26)5-6-19(28)22(21)27)36-25-23(29)31-14-20(32-25)16-3-2-4-17(13-16)24(34)30-7-8-33-9-11-35-12-10-33/h2-6,13-15H,7-12H2,1H3,(H2,29,31)(H,30,34).

What are the key properties of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide?

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 534.42 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 21111090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).