2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C29H29Cl2N7O6 — CID 174289125

About 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174289125) has the molecular formula C29H29Cl2N7O6 and a molecular weight of 642.50 g/mol. Its IUPAC name is 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 174289125
• Molecular Formula: C29H29Cl2N7O6
• Molecular Weight: 642.50 g/mol
• Exact Mass: 641.16
• IUPAC Name: 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• SMILES: Cc1nc(NCCNC(=O)CC(N)C(=O)O)c(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C29H29Cl2N7O6/c1-15-36-26(34-11-10-33-24(39)13-21(32)29(42)43)25(27(37-15)38-22-5-3-2-4-18(22)28(40)41)35-14-17-7-9-23(44-17)19-12-16(30)6-8-20(19)31/h2-9,12,21,35H,10-11,13-14,32H2,1H3,(H,33,39)(H,40,41)(H,42,43)(H2,34,36,37,38)
• InChIKey: GBXOKRNKUJWCKA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 204.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.50
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	7
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-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The IUPAC name of 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174289125) is 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCCNC(=O)CC(N)C(=O)O)c(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1.

What is the InChIKey of 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The InChIKey is GBXOKRNKUJWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O6/c1-15-36-26(34-11-10-33-24(39)13-21(32)29(42)43)25(27(37-15)38-22-5-3-2-4-18(22)28(40)41)35-14-17-7-9-23(44-17)19-12-16(30)6-8-20(19)31/h2-9,12,21,35H,10-11,13-14,32H2,1H3,(H,33,39)(H,40,41)(H,42,43)(H2,34,36,37,38).

What are the key properties of 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 642.50 g/mol, XLogP of 4.74, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174289125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).