4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide

C25H25N7O3S — CID 155812261

IUPAC4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2nccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C25H25N7O3S/c1-18-5-7-19(8-6-18)24(33)27-16-17-29-25-28-15-13-23(31-25)30-20-9-11-21(12-10-20)36(34,35)32-22-4-2-3-14-26-22/h2-15H,16-17H2,1H3,(H,26,32)(H,27,33)(H2,28,29,30,31)
InChIKeyWZRAPHNBRUVSMA-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.57
Rot. Bonds10

About 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide

4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 155812261) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID155812261
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2nccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C25H25N7O3S/c1-18-5-7-19(8-6-18)24(33)27-16-17-29-25-28-15-13-23(31-25)30-20-9-11-21(12-10-20)36(34,35)32-22-4-2-3-14-26-22/h2-15H,16-17H2,1H3,(H,26,32)(H,27,33)(H2,28,29,30,31)
InChIKeyWZRAPHNBRUVSMA-UHFFFAOYSA-N
XLogP3.57
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide (CID 155812261) is 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2nccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is WZRAPHNBRUVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-18-5-7-19(8-6-18)24(33)27-16-17-29-25-28-15-13-23(31-25)30-20-9-11-21(12-10-20)36(34,35)32-22-4-2-3-14-26-22/h2-15H,16-17H2,1H3,(H,26,32)(H,27,33)(H2,28,29,30,31).
What are the key properties of 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide?
4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 503.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[4-[4-(pyridin-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 155812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).