2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C22H26ClN7O2S — CID 139568550

IUPAC2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C22H26ClN7O2S/c1-24-33(31,32)20-5-3-2-4-19(20)28-21-18(23)14-26-22(29-21)27-17-8-6-16(7-9-17)15-30-12-10-25-11-13-30/h2-9,14,24-25H,10-13,15H2,1H3,(H2,26,27,28,29)
InChIKeyAHXSOKLRJGONRB-UHFFFAOYSA-N
MW488.02 g/mol
LogP2.93
Rot. Bonds8

About 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 139568550) has the molecular formula C22H26ClN7O2S and a molecular weight of 488.02 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID139568550
Molecular FormulaC22H26ClN7O2S
Molecular Weight488.02 g/mol
Exact Mass487.16
IUPAC Name2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C22H26ClN7O2S/c1-24-33(31,32)20-5-3-2-4-19(20)28-21-18(23)14-26-22(29-21)27-17-8-6-16(7-9-17)15-30-12-10-25-11-13-30/h2-9,14,24-25H,10-13,15H2,1H3,(H2,26,27,28,29)
InChIKeyAHXSOKLRJGONRB-UHFFFAOYSA-N
XLogP2.93
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.02
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

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
2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67264100
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 149454669
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
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
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 58748506
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 175357427
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 139568550) is 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is AHXSOKLRJGONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2S/c1-24-33(31,32)20-5-3-2-4-19(20)28-21-18(23)14-26-22(29-21)27-17-8-6-16(7-9-17)15-30-12-10-25-11-13-30/h2-9,14,24-25H,10-13,15H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 488.02 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 139568550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).