2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C33H38Cl2N6O8 — CID 174289012

About 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174289012) has the molecular formula C33H38Cl2N6O8 and a molecular weight of 717.61 g/mol. Its IUPAC name is 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 174289012
• Molecular Formula: C33H38Cl2N6O8
• Molecular Weight: 717.61 g/mol
• Exact Mass: 716.21
• IUPAC Name: 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• SMILES: COCCOCCOCCOC(=O)NCCNc1nc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C33H38Cl2N6O8/c1-21-39-30(36-11-12-37-33(44)48-18-17-47-16-15-46-14-13-45-2)29(31(40-21)41-27-6-4-3-5-24(27)32(42)43)38-20-23-8-10-28(49-23)25-19-22(34)7-9-26(25)35/h3-10,19,38H,11-18,20H2,1-2H3,(H,37,44)(H,42,43)(H2,36,39,40,41)
• InChIKey: JOFBPTOBEGJWBW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 178.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174289012) is 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The canonical SMILES for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is COCCOCCOCCOC(=O)NCCNc1nc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The InChIKey is JOFBPTOBEGJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N6O8/c1-21-39-30(36-11-12-37-33(44)48-18-17-47-16-15-46-14-13-45-2)29(31(40-21)41-27-6-4-3-5-24(27)32(42)43)38-20-23-8-10-28(49-23)25-19-22(34)7-9-26(25)35/h3-10,19,38H,11-18,20H2,1-2H3,(H,37,44)(H,42,43)(H2,36,39,40,41).

What are the key properties of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 717.61 g/mol, XLogP of 6.22, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174289012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).