methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate

C25H28N6O4 — CID 167597149

About methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate (PubChem CID 167597149) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate
• PubChem CID: 167597149
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate
• SMILES: COC(=O)[C@@H](N)Cc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3N3CCOCC3)n2)cc1
• InChI: InChI=1S/C25H28N6O4/c1-34-25(33)19(26)12-16-2-4-17(5-3-16)20-15-29-24(27)23(30-20)22(32)13-18-14-28-7-6-21(18)31-8-10-35-11-9-31/h2-7,14-15,19H,8-13,26H2,1H3,(H2,27,29)/t19-/m0/s1
• InChIKey: JFNQHDCBKAIFIW-IBGZPJMESA-N
• XLogP: 1.43
• TPSA: 146.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate (CID 167597149) is methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate.

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

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

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

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

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

methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate has a molecular weight of 476.54 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate is sourced from PubChem (CID 167597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).