2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid

C27H32N4O4 — CID 156540890

About 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid

2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 156540890) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 156540890
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(Nc3cccc(C(C)(C)C(=O)O)c3)n2)C1
• InChI: InChI=1S/C27H32N4O4/c1-4-34-22-12-5-6-13-23(22)35-21-11-8-14-31(18-21)25-17-28-16-24(30-25)29-20-10-7-9-19(15-20)27(2,3)26(32)33/h5-7,9-10,12-13,15-17,21H,4,8,11,14,18H2,1-3H3,(H,29,30)(H,32,33)
• InChIKey: LJBFBLWNJGWKGR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid (CID 156540890) is 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3cccc(C(C)(C)C(=O)O)c3)n2)C1.

What is the InChIKey of 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid?

The InChIKey is LJBFBLWNJGWKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-4-34-22-12-5-6-13-23(22)35-21-11-8-14-31(18-21)25-17-28-16-24(30-25)29-20-10-7-9-19(15-20)27(2,3)26(32)33/h5-7,9-10,12-13,15-17,21H,4,8,11,14,18H2,1-3H3,(H,29,30)(H,32,33).

What are the key properties of 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid?

2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 476.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 156540890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).