2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid

C28H29Cl2N5O5 — CID 174289616

About 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid

2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (PubChem CID 174289616) has the molecular formula C28H29Cl2N5O5 and a molecular weight of 586.48 g/mol. Its IUPAC name is 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• PubChem CID: 174289616
• Molecular Formula: C28H29Cl2N5O5
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.15
• IUPAC Name: 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• SMILES: COCCOCCNc1cc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ncc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C28H29Cl2N5O5/c1-17-13-23(31-9-10-39-12-11-38-2)26(27(34-17)35-22-6-4-3-5-19(22)28(36)37)33-16-25-32-15-24(40-25)20-14-18(29)7-8-21(20)30/h3-8,13-15,33H,9-12,16H2,1-2H3,(H,36,37)(H2,31,34,35)
• InChIKey: VHPNCBBOFRFUKK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 130.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid?

The IUPAC name of 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (CID 174289616) is 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid.

What is the SMILES notation for 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid?

The canonical SMILES for 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is COCCOCCNc1cc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ncc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid?

The InChIKey is VHPNCBBOFRFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5/c1-17-13-23(31-9-10-39-12-11-38-2)26(27(34-17)35-22-6-4-3-5-19(22)28(36)37)33-16-25-32-15-24(40-25)20-14-18(29)7-8-21(20)30/h3-8,13-15,33H,9-12,16H2,1-2H3,(H,36,37)(H2,31,34,35).

What are the key properties of 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid?

2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid has a molecular weight of 586.48 g/mol, XLogP of 6.48, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 174289616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).