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

C28H29Cl2N5O6 — CID 174289636

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

2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (PubChem CID 174289636) has the molecular formula C28H29Cl2N5O6 and a molecular weight of 602.48 g/mol. Its IUPAC name is 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)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-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• PubChem CID: 174289636
• Molecular Formula: C28H29Cl2N5O6
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.15
• IUPAC Name: 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• SMILES: Cc1cc(NCCOCC(O)CO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C28H29Cl2N5O6/c1-16-10-23(31-8-9-40-15-18(37)14-36)26(27(34-16)35-22-5-3-2-4-19(22)28(38)39)33-13-25-32-12-24(41-25)20-11-17(29)6-7-21(20)30/h2-7,10-12,18,33,36-37H,8-9,13-15H2,1H3,(H,38,39)(H2,31,34,35)
• InChIKey: VIJATAJFABSWOO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 162.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(2,3-dihydroxypropoxy)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-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (CID 174289636) is 2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)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-(2,3-dihydroxypropoxy)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-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is Cc1cc(NCCOCC(O)CO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1.

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

The InChIKey is VIJATAJFABSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O6/c1-16-10-23(31-8-9-40-15-18(37)14-36)26(27(34-16)35-22-5-3-2-4-19(22)28(38)39)33-13-25-32-12-24(41-25)20-11-17(29)6-7-21(20)30/h2-7,10-12,18,33,36-37H,8-9,13-15H2,1H3,(H,38,39)(H2,31,34,35).

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

2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid has a molecular weight of 602.48 g/mol, XLogP of 5.19, 14 rotatable bonds, 6 hydrogen bond donors, and 10 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-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 174289636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).