5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide

C28H30ClN7O4S — CID 25160806

IUPAC5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1-c1ccncc1
InChIInChI=1S/C28H30ClN7O4S/c1-17(2)40-24-15-19(18-10-12-31-13-11-18)20(27(37)30-3)14-23(24)34-28-32-16-21(29)26(35-28)33-22-8-6-7-9-25(22)41(38,39)36(4)5/h6-17H,1-5H3,(H,30,37)(H2,32,33,34,35)
InChIKeyJNBCKKKEAOADNF-UHFFFAOYSA-N
MW596.11 g/mol
LogP5.08
Rot. Bonds10

About 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide

5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide (PubChem CID 25160806) has the molecular formula C28H30ClN7O4S and a molecular weight of 596.11 g/mol. Its IUPAC name is 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide
PubChem CID25160806
Molecular FormulaC28H30ClN7O4S
Molecular Weight596.11 g/mol
Exact Mass595.18
IUPAC Name5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1-c1ccncc1
InChIInChI=1S/C28H30ClN7O4S/c1-17(2)40-24-15-19(18-10-12-31-13-11-18)20(27(37)30-3)14-23(24)34-28-32-16-21(29)26(35-28)33-22-8-6-7-9-25(22)41(38,39)36(4)5/h6-17H,1-5H3,(H,30,37)(H2,32,33,34,35)
InChIKeyJNBCKKKEAOADNF-UHFFFAOYSA-N
XLogP5.08
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.11
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide 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 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide?
The IUPAC name of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide (CID 25160806) is 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide.
What is the SMILES notation for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide?
The canonical SMILES for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1-c1ccncc1.
What is the InChIKey of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide?
The InChIKey is JNBCKKKEAOADNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O4S/c1-17(2)40-24-15-19(18-10-12-31-13-11-18)20(27(37)30-3)14-23(24)34-28-32-16-21(29)26(35-28)33-22-8-6-7-9-25(22)41(38,39)36(4)5/h6-17H,1-5H3,(H,30,37)(H2,32,33,34,35).
What are the key properties of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide?
5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide has a molecular weight of 596.11 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-pyridin-4-ylbenzamide is sourced from PubChem (CID 25160806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).