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

C28H34ClN7O8S — CID 155467906

IUPAC2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid
SMILESCN1CCN(C(OC(C(=O)O)C(O)C(=O)O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-24-19(29)16-30-28(33-24)31-18-10-8-17(9-11-18)25(36-14-12-35(3)13-15-36)44-23(27(40)41)22(37)26(38)39/h4-11,16,22-23,25,37H,12-15H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)
InChIKeyARJGVIBCFREPTK-UHFFFAOYSA-N
MW664.14 g/mol
LogP2.03
Rot. Bonds13

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

2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid (PubChem CID 155467906) has the molecular formula C28H34ClN7O8S and a molecular weight of 664.14 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid
PubChem CID155467906
Molecular FormulaC28H34ClN7O8S
Molecular Weight664.14 g/mol
Exact Mass663.19
IUPAC Name2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid
SMILESCN1CCN(C(OC(C(=O)O)C(O)C(=O)O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-24-19(29)16-30-28(33-24)31-18-10-8-17(9-11-18)25(36-14-12-35(3)13-15-36)44-23(27(40)41)22(37)26(38)39/h4-11,16,22-23,25,37H,12-15H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33)
InChIKeyARJGVIBCFREPTK-UHFFFAOYSA-N
XLogP2.03
TPSA197.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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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-[[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-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
[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
4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
CID 161273984
bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid
CID 161900420

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid?
The IUPAC name of 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid (CID 155467906) is 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid is CN1CCN(C(OC(C(=O)O)C(O)C(=O)O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.
What is the InChIKey of 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid?
The InChIKey is ARJGVIBCFREPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O8S/c1-34(2)45(42,43)21-7-5-4-6-20(21)32-24-19(29)16-30-28(33-24)31-18-10-8-17(9-11-18)25(36-14-12-35(3)13-15-36)44-23(27(40)41)22(37)26(38)39/h4-11,16,22-23,25,37H,12-15H2,1-3H3,(H,38,39)(H,40,41)(H2,30,31,32,33).
What are the key properties of 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid?
2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid has a molecular weight of 664.14 g/mol, XLogP of 2.03, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methoxy]-3-hydroxybutanedioic acid is sourced from PubChem (CID 155467906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).