2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide

C24H30ClN7O2S — CID 146035879

IUPAC2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Nc4ccccc4S(=O)(=O)N(C)C)c(Cl)n3)cc2)CC1
InChIInChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-20(22)28-21-16-26-24(29-23(21)25)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16,28H,12-15,17H2,1-3H3,(H,26,27,29)
InChIKeyFHWNMZDQKRGSEI-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.61
Rot. Bonds8

About 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146035879) has the molecular formula C24H30ClN7O2S and a molecular weight of 516.07 g/mol. Its IUPAC name is 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146035879
Molecular FormulaC24H30ClN7O2S
Molecular Weight516.07 g/mol
Exact Mass515.19
IUPAC Name2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Nc4ccccc4S(=O)(=O)N(C)C)c(Cl)n3)cc2)CC1
InChIInChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-20(22)28-21-16-26-24(29-23(21)25)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16,28H,12-15,17H2,1-3H3,(H,26,27,29)
InChIKeyFHWNMZDQKRGSEI-UHFFFAOYSA-N
XLogP3.61
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-[2-(dimethylsulfamoyl)phenyl]azanium
CID 155761909
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 169085861
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 66575761
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
CID 153351215
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
CID 123570392
4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 159656701
5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158591278
N,N-dimethyl-2-[(4-methylpiperazin-1-yl)amino]benzenesulfonamide
CID 83025486
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 146035879) is 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide is CN1CCN(Cc2ccc(Nc3ncc(Nc4ccccc4S(=O)(=O)N(C)C)c(Cl)n3)cc2)CC1.
What is the InChIKey of 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FHWNMZDQKRGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-20(22)28-21-16-26-24(29-23(21)25)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16,28H,12-15,17H2,1-3H3,(H,26,27,29).
What are the key properties of 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 516.07 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146035879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).