(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)

C116H157N28O32S4+ — CID 158468388

About (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)

(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) (PubChem CID 158468388) has the molecular formula C116H157N28O32S4+ and a molecular weight of 2583.96 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate).

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
• PubChem CID: 158468388
• Molecular Formula: C116H157N28O32S4+
• Molecular Weight: 2583.96 g/mol
• Exact Mass: 2582.04
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
• SMILES: Cc1c[nH+]c(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1c[nH+]c(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1cnc(Nc2ccc(C[NH+]3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1cnc([NH2+]c2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/4C25H33N7O2S.4C4H6O6/c4*1-19-17-26-25(27-21-11-9-20(10-12-21)18-32-15-13-31(4)14-16-32)29-24(19)28-22-7-5-6-8-23(22)35(33,34)30(2)3;4*5-1(3(7)8)2(6)4(9)10/h4*5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);4*1-2,5-6H,(H,7,8)(H,9,10)/p+1/t;;;;4*1-,2-/m....1111/s1
• InChIKey: QIODGKDWVPRSCZ-LDOHNVKSSA-O
• XLogP: -3.21
• TPSA: 851.81 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 47
• Rotatable Bonds: 44
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.96
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) (CID 158468388) is (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate).

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) is Cc1c[nH+]c(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1c[nH+]c(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1cnc(Nc2ccc(C[NH+]3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.Cc1cnc([NH2+]c2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?

The InChIKey is QIODGKDWVPRSCZ-LDOHNVKSSA-O. The full InChI is InChI=1S/4C25H33N7O2S.4C4H6O6/c4*1-19-17-26-25(27-21-11-9-20(10-12-21)18-32-15-13-31(4)14-16-32)29-24(19)28-22-7-5-6-8-23(22)35(33,34)30(2)3;4*5-1(3(7)8)2(6)4(9)10/h4*5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);4*1-2,5-6H,(H,7,8)(H,9,10)/p+1/t;;;;4*1-,2-/m....1111/s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)?

(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) has a molecular weight of 2583.96 g/mol, XLogP of -3.21, 44 rotatable bonds, 22 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-1-ium-4-yl]amino]benzenesulfonamide);[4-[2-(dimethylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium;tris((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate) is sourced from PubChem (CID 158468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).