3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide

C25H26ClF2N5O3 — CID 21111126

About 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 21111126) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 21111126
• Molecular Formula: C25H26ClF2N5O3
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.17
• IUPAC Name: 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Nc1ncc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)nc1OCc1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C25H26ClF2N5O3/c26-22-18(19(27)5-6-20(22)28)15-36-25-23(29)31-14-21(32-25)16-3-1-4-17(13-16)24(34)30-7-2-8-33-9-11-35-12-10-33/h1,3-6,13-14H,2,7-12,15H2,(H2,29,31)(H,30,34)
• InChIKey: HBFPXCAYYKKQCP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 21111126) is 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is Nc1ncc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)nc1OCc1c(F)ccc(F)c1Cl.

What is the InChIKey of 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is HBFPXCAYYKKQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c26-22-18(19(27)5-6-20(22)28)15-36-25-23(29)31-14-21(32-25)16-3-1-4-17(13-16)24(34)30-7-2-8-33-9-11-35-12-10-33/h1,3-6,13-14H,2,7-12,15H2,(H2,29,31)(H,30,34).

What are the key properties of 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 517.96 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 21111126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).