2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid

C32H36N6O4 — CID 156540848

About 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid

2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid (PubChem CID 156540848) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid
• PubChem CID: 156540848
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(Nc3cccc(-c4ccc(NC(C)(C)C(=O)O)cc4)n3)n2)C1
• InChI: InChI=1S/C32H36N6O4/c1-4-41-26-11-5-6-12-27(26)42-24-9-8-18-38(21-24)30-20-33-19-29(36-30)35-28-13-7-10-25(34-28)22-14-16-23(17-15-22)37-32(2,3)31(39)40/h5-7,10-17,19-20,24,37H,4,8-9,18,21H2,1-3H3,(H,39,40)(H,34,35,36)
• InChIKey: ZMIVVKFMULGCCB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid (CID 156540848) is 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3cccc(-c4ccc(NC(C)(C)C(=O)O)cc4)n3)n2)C1.

What is the InChIKey of 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid?

The InChIKey is ZMIVVKFMULGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-4-41-26-11-5-6-12-27(26)42-24-9-8-18-38(21-24)30-20-33-19-29(36-30)35-28-13-7-10-25(34-28)22-14-16-23(17-15-22)37-32(2,3)31(39)40/h5-7,10-17,19-20,24,37H,4,8-9,18,21H2,1-3H3,(H,39,40)(H,34,35,36).

What are the key properties of 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid?

2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid has a molecular weight of 568.68 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 156540848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).