4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide

C26H29BrFN5O2 — CID 118045374

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045374) has the molecular formula C26H29BrFN5O2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
• PubChem CID: 118045374
• Molecular Formula: C26H29BrFN5O2
• Molecular Weight: 542.45 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
• SMILES: CCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Br)c1
• InChI: InChI=1S/C26H29BrFN5O2/c1-2-30-14-22(17-4-3-5-19(27)12-17)33-26(34)20-7-6-18(13-21(20)28)24-25(29)31-15-23(32-24)16-8-10-35-11-9-16/h3-7,12-13,15-16,22,30H,2,8-11,14H2,1H3,(H2,29,31)(H,33,34)/t22-/m1/s1
• InChIKey: MOMDSSOSEMXXLD-JOCHJYFZSA-N
• XLogP: 4.60
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide (CID 118045374) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide is CCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Br)c1.

What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?

The InChIKey is MOMDSSOSEMXXLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29BrFN5O2/c1-2-30-14-22(17-4-3-5-19(27)12-17)33-26(34)20-7-6-18(13-21(20)28)24-25(29)31-15-23(32-24)16-8-10-35-11-9-16/h3-7,12-13,15-16,22,30H,2,8-11,14H2,1H3,(H2,29,31)(H,33,34)/t22-/m1/s1.

What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 542.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).