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

C26H28Cl2FN5O4 — CID 58886411

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

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide (PubChem CID 58886411) has the molecular formula C26H28Cl2FN5O4 and a molecular weight of 564.45 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide
• PubChem CID: 58886411
• Molecular Formula: C26H28Cl2FN5O4
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.15
• IUPAC Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide
• SMILES: CC(Oc1nc(-c2cccc(C(=O)NC[C@H](O)CN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H28Cl2FN5O4/c1-15(22-19(27)5-6-20(29)23(22)28)38-26-24(30)31-13-21(33-26)16-3-2-4-17(11-16)25(36)32-12-18(35)14-34-7-9-37-10-8-34/h2-6,11,13,15,18,35H,7-10,12,14H2,1H3,(H2,30,31)(H,32,36)/t15?,18-/m0/s1
• InChIKey: HLVNBISDFYQDTC-PKHIMPSTSA-N
• XLogP: 3.73
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide?

The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide (CID 58886411) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide.

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

The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide is CC(Oc1nc(-c2cccc(C(=O)NC[C@H](O)CN3CCOCC3)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-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide?

The InChIKey is HLVNBISDFYQDTC-PKHIMPSTSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O4/c1-15(22-19(27)5-6-20(29)23(22)28)38-26-24(30)31-13-21(33-26)16-3-2-4-17(11-16)25(36)32-12-18(35)14-34-7-9-37-10-8-34/h2-6,11,13,15,18,35H,7-10,12,14H2,1H3,(H2,30,31)(H,32,36)/t15?,18-/m0/s1.

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

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide has a molecular weight of 564.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]benzamide is sourced from PubChem (CID 58886411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).