4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C28H29FN6O4S — CID 25160008

IUPAC4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(F)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C)cc1
InChIInChI=1S/C28H29FN6O4S/c1-17-14-23(24(39-5)15-20(17)18-10-12-19(13-11-18)27(36)30-2)33-28-31-16-21(29)26(34-28)32-22-8-6-7-9-25(22)40(37,38)35(3)4/h6-16H,1-5H3,(H,30,36)(H2,31,32,33,34)
InChIKeyNWCPHPDLQDFSPM-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.70
Rot. Bonds9

About 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25160008) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25160008
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Name4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(F)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C)cc1
InChIInChI=1S/C28H29FN6O4S/c1-17-14-23(24(39-5)15-20(17)18-10-12-19(13-11-18)27(36)30-2)33-28-31-16-21(29)26(34-28)32-22-8-6-7-9-25(22)40(37,38)35(3)4/h6-16H,1-5H3,(H,30,36)(H2,31,32,33,34)
InChIKeyNWCPHPDLQDFSPM-UHFFFAOYSA-N
XLogP4.70
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25160008) is 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(F)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is NWCPHPDLQDFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-17-14-23(24(39-5)15-20(17)18-10-12-19(13-11-18)27(36)30-2)33-28-31-16-21(29)26(34-28)32-22-8-6-7-9-25(22)40(37,38)35(3)4/h6-16H,1-5H3,(H,30,36)(H2,31,32,33,34).
What are the key properties of 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 564.64 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25160008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).