2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid

C₂₈H₂₈N₄O₃ — CID 162781520

About 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid

2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid (PubChem CID 162781520) has the molecular formula C₂₈H₂₈N₄O₃ and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid
• PubChem CID: 162781520
• Molecular Formula: C₂₈H₂₈N₄O₃
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(C(C)(C)C(=O)O)c1
• InChI: InChI=1S/C28H28N4O3/c1-17-12-20(28(4,5)27(33)34)15-21(13-17)32-25-16-22(9-11-30-25)35-24-14-18(2)19(3)31-26(24)23-8-6-7-10-29-23/h6-16H,1-5H3,(H,30,32)(H,33,34)
• InChIKey: QREZYVNCXGCHNF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid (CID 162781520) is 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid is Cc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(C(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid?

The InChIKey is QREZYVNCXGCHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-12-20(28(4,5)27(33)34)15-21(13-17)32-25-16-22(9-11-30-25)35-24-14-18(2)19(3)31-26(24)23-8-6-7-10-29-23/h6-16H,1-5H3,(H,30,32)(H,33,34).

What are the key properties of 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid?

2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid has a molecular weight of 468.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-5-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162781520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162781520 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.