tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid

C100H126Cl4N28O14S4 — CID 158867827

IUPACtetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C24H30ClN7O2S.C4H6O6/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)/t;;;;1-,2-/m....1/s1
InChIKeyJMGXSAZEENCTNN-YDTDZXAPSA-N
MW2214.37 g/mol
LogP12.34
Rot. Bonds35

About tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid

tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 158867827) has the molecular formula C100H126Cl4N28O14S4 and a molecular weight of 2214.37 g/mol. Its IUPAC name is tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Nametetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID158867827
Molecular FormulaC100H126Cl4N28O14S4
Molecular Weight2214.37 g/mol
Exact Mass2210.76
IUPAC Nametetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C24H30ClN7O2S.C4H6O6/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)/t;;;;1-,2-/m....1/s1
InChIKeyJMGXSAZEENCTNN-YDTDZXAPSA-N
XLogP12.34
TPSA489.86 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.37
LogP ≤ 512.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

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Related Compounds

Dubermatinib Tartrate
CID 145721430
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)
CID 155558120
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
CID 146035880
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
(2R,3R)-2-[1-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]-4-methylpiperazin-2-yl]oxy-3-hydroxybutanedioic acid
CID 155467885
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid
CID 156720507
tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethylbenzenesulfonamide;2,4,5-trichloropyrimidine
CID 157912863
(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
tetrakis((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
CID 158468389
2-amino-N,N-dimethylbenzenesulfonamide;tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;2,4,5-trichloropyrimidine
CID 159070540
(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 159661031
[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium;bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
CID 160739282

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 158867827) is tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is JMGXSAZEENCTNN-YDTDZXAPSA-N. The full InChI is InChI=1S/4C24H30ClN7O2S.C4H6O6/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)/t;;;;1-,2-/m....1/s1.
What are the key properties of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid?
tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 2214.37 g/mol, XLogP of 12.34, 35 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 158867827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).