(2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid

C25H28N6O4 — CID 167698926

About (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid

(2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid (PubChem CID 167698926) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid
• PubChem CID: 167698926
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid
• SMILES: CN[C@@H](Cc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3N3CCOCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C25H28N6O4/c1-27-19(25(33)34)12-16-2-4-17(5-3-16)20-15-29-24(26)23(30-20)22(32)13-18-14-28-7-6-21(18)31-8-10-35-11-9-31/h2-7,14-15,19,27H,8-13H2,1H3,(H2,26,29)(H,33,34)/t19-/m0/s1
• InChIKey: YBWDZCZKFHDJHX-IBGZPJMESA-N
• XLogP: 1.60
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid?

The IUPAC name of (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid (CID 167698926) is (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid?

The canonical SMILES for (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3N3CCOCC3)n2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid?

The InChIKey is YBWDZCZKFHDJHX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N6O4/c1-27-19(25(33)34)12-16-2-4-17(5-3-16)20-15-29-24(26)23(30-20)22(32)13-18-14-28-7-6-21(18)31-8-10-35-11-9-31/h2-7,14-15,19,27H,8-13H2,1H3,(H2,26,29)(H,33,34)/t19-/m0/s1.

What are the key properties of (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid?

(2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 476.54 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 167698926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).