3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C23H26N8O2S — CID 134131177

IUPAC3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H26N8O2S/c1-16-12-19(6-7-21(16)31-10-8-30(2)9-11-31)28-23-26-15-17(14-24)22(29-23)27-18-4-3-5-20(13-18)34(25,32)33/h3-7,12-13,15H,8-11H2,1-2H3,(H2,25,32,33)(H2,26,27,28,29)
InChIKeyHZYOFEUYPSMANL-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.54
Rot. Bonds6

About 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 134131177) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID134131177
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H26N8O2S/c1-16-12-19(6-7-21(16)31-10-8-30(2)9-11-31)28-23-26-15-17(14-24)22(29-23)27-18-4-3-5-20(13-18)34(25,32)33/h3-7,12-13,15H,8-11H2,1-2H3,(H2,25,32,33)(H2,26,27,28,29)
InChIKeyHZYOFEUYPSMANL-UHFFFAOYSA-N
XLogP2.54
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 134131177) is 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is HZYOFEUYPSMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-16-12-19(6-7-21(16)31-10-8-30(2)9-11-31)28-23-26-15-17(14-24)22(29-23)27-18-4-3-5-20(13-18)34(25,32)33/h3-7,12-13,15H,8-11H2,1-2H3,(H2,25,32,33)(H2,26,27,28,29).
What are the key properties of 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134131177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).