2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid

C28H34ClN7O8S — CID 139568561

About 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid

2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid (PubChem CID 139568561) has the molecular formula C28H34ClN7O8S and a molecular weight of 664.14 g/mol. Its IUPAC name is 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
• PubChem CID: 139568561
• Molecular Formula: C28H34ClN7O8S
• Molecular Weight: 664.14 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)C(OC(C(=O)O)C(O)C(=O)O)C1
• InChI: InChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-25-19(29)14-30-28(33-25)31-18-10-8-17(9-11-18)15-36-13-12-35(3)16-22(36)44-24(27(40)41)23(37)26(38)39/h4-11,14,22-24,37H,12-13,15-16H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)
• InChIKey: RYRSCVYNCKMLDQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 197.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.14
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?

The IUPAC name of 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid (CID 139568561) is 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid.

What is the SMILES notation for 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?

The canonical SMILES for 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)C(OC(C(=O)O)C(O)C(=O)O)C1.

What is the InChIKey of 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?

The InChIKey is RYRSCVYNCKMLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-25-19(29)14-30-28(33-25)31-18-10-8-17(9-11-18)15-36-13-12-35(3)16-22(36)44-24(27(40)41)23(37)26(38)39/h4-11,14,22-24,37H,12-13,15-16H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33).

What are the key properties of 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid?

2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid has a molecular weight of 664.14 g/mol, XLogP of 1.86, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 139568561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).