N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C23H29N7O2S — CID 167418271

IUPACN-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H29N7O2S/c1-24-33(31,32)21-6-4-5-20(17-21)29(3)22-11-12-25-23(27-22)26-18-7-9-19(10-8-18)30-15-13-28(2)14-16-30/h4-12,17,24H,13-16H2,1-3H3,(H,25,26,27)
InChIKeyKFMZITRQFXUOQR-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.65
Rot. Bonds7

About N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 167418271) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID167418271
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC NameN-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H29N7O2S/c1-24-33(31,32)21-6-4-5-20(17-21)29(3)22-11-12-25-23(27-22)26-18-7-9-19(10-8-18)30-15-13-28(2)14-16-30/h4-12,17,24H,13-16H2,1-3H3,(H,25,26,27)
InChIKeyKFMZITRQFXUOQR-UHFFFAOYSA-N
XLogP2.65
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112927535
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
7-(3-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171352413
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 167418271) is N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1.
What is the InChIKey of N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is KFMZITRQFXUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-24-33(31,32)21-6-4-5-20(17-21)29(3)22-11-12-25-23(27-22)26-18-7-9-19(10-8-18)30-15-13-28(2)14-16-30/h4-12,17,24H,13-16H2,1-3H3,(H,25,26,27).
What are the key properties of N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167418271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).