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

C31H34Cl2N8O5 — CID 174289141

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

2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174289141) has the molecular formula C31H34Cl2N8O5 and a molecular weight of 669.57 g/mol. Its IUPAC name is 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 174289141
• Molecular Formula: C31H34Cl2N8O5
• Molecular Weight: 669.57 g/mol
• Exact Mass: 668.20
• IUPAC Name: 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• SMILES: Cc1nc(NCCOC(=O)CCCCN=C(N)N)c(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C31H34Cl2N8O5/c1-18-39-28(36-14-15-45-26(42)8-4-5-13-37-31(34)35)27(29(40-18)41-24-7-3-2-6-21(24)30(43)44)38-17-20-10-12-25(46-20)22-16-19(32)9-11-23(22)33/h2-3,6-7,9-12,16,38H,4-5,8,13-15,17H2,1H3,(H,43,44)(H4,34,35,37)(H2,36,39,40,41)
• InChIKey: WEDZMSRSUPLPRA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 203.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174289141) is 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]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-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

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

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

The InChIKey is WEDZMSRSUPLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N8O5/c1-18-39-28(36-14-15-45-26(42)8-4-5-13-37-31(34)35)27(29(40-18)41-24-7-3-2-6-21(24)30(43)44)38-17-20-10-12-25(46-20)22-16-19(32)9-11-23(22)33/h2-3,6-7,9-12,16,38H,4-5,8,13-15,17H2,1H3,(H,43,44)(H4,34,35,37)(H2,36,39,40,41).

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

2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 669.57 g/mol, XLogP of 5.80, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).