[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)

C57H75ClN14O16S2 — CID 160739282

IUPAC[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)
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c([NH2+]c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)[NH+](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
InChIInChI=1S/C25H33N7O2S.C24H30ClN7O2S.2C4H6O6/c1-19-17-26-25(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;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;2*5-1(3(7)8)2(6)4(9)10/h5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1
InChIKeyZDJPXOCZDFSYGI-GXCROWLVSA-N
MW1311.90 g/mol
LogP-2.66
Rot. Bonds22

About [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)

[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) (PubChem CID 160739282) has the molecular formula C57H75ClN14O16S2 and a molecular weight of 1311.90 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID160739282
Molecular FormulaC57H75ClN14O16S2
Molecular Weight1311.90 g/mol
Exact Mass1310.46
IUPAC Name[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)
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c([NH2+]c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)[NH+](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
InChIInChI=1S/C25H33N7O2S.C24H30ClN7O2S.2C4H6O6/c1-19-17-26-25(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;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;2*5-1(3(7)8)2(6)4(9)10/h5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1
InChIKeyZDJPXOCZDFSYGI-GXCROWLVSA-N
XLogP-2.66
TPSA428.96 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.90
LogP ≤ 5-2.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [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) with MolForge

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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
(2R,3R)-2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid
CID 155467905
2-[[4-[[5-Chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid
CID 155467906
butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 156720506
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid
CID 156720507
(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
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

Frequently Asked Questions

What is the IUPAC name of [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is CN1CCN(Cc2ccc(Nc3ncc(Cl)c([NH2+]c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)[NH+](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.
What is the InChIKey of [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)?
The InChIKey is ZDJPXOCZDFSYGI-GXCROWLVSA-N. The full InChI is InChI=1S/C25H33N7O2S.C24H30ClN7O2S.2C4H6O6/c1-19-17-26-25(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;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;2*5-1(3(7)8)2(6)4(9)10/h5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2*1-2,5-6H,(H,7,8)(H,9,10)/t;;2*1-,2-/m..11/s1.
What are the key properties of [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)?
[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) has a molecular weight of 1311.90 g/mol, XLogP of -2.66, 22 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 160739282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).