[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium

C57H77ClN14O16S2+2 — CID 160739283

IUPAC[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium
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)/p+2/t;;2*1-,2-/m..11/s1
InChIKeyZDJPXOCZDFSYGI-GXCROWLVSA-P
MW1313.91 g/mol
LogP0.01
Rot. Bonds22

About [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium

[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium (PubChem CID 160739283) has the molecular formula C57H77ClN14O16S2+2 and a molecular weight of 1313.91 g/mol. Its IUPAC name is [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium.

Molecular Properties

Compound Name[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium
PubChem CID160739283
Molecular FormulaC57H77ClN14O16S2+2
Molecular Weight1313.91 g/mol
Exact Mass1312.48
IUPAC Name[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium
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)/p+2/t;;2*1-,2-/m..11/s1
InChIKeyZDJPXOCZDFSYGI-GXCROWLVSA-P
XLogP0.01
TPSA423.30 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.91
LogP ≤ 50.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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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;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium?
The IUPAC name of [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium (CID 160739283) is [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium.
What is the SMILES notation for [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium?
The canonical SMILES for [5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium 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;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium?
The InChIKey is ZDJPXOCZDFSYGI-GXCROWLVSA-P. 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)/p+2/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;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium?
[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium has a molecular weight of 1313.91 g/mol, XLogP of 0.01, 22 rotatable bonds, 13 hydrogen bond donors, and 23 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;bis((2R,3R)-2,3-dihydroxybutanedioic acid);dimethyl-[2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylazanium is sourced from PubChem (CID 160739283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).