2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C26H23F2N5O3S — CID 122296136

IUPAC2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4S(=O)(=O)C(F)F)cc3)n2)cc1
InChIInChI=1S/C26H23F2N5O3S/c1-16-7-9-20(10-8-16)32-26-29-17(2)15-23(33-26)30-18-11-13-19(14-12-18)31-24(34)21-5-3-4-6-22(21)37(35,36)25(27)28/h3-15,25H,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyWYTIBCNKQBHGDY-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.83
Rot. Bonds8

About 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122296136) has the molecular formula C26H23F2N5O3S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122296136
Molecular FormulaC26H23F2N5O3S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Name2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4S(=O)(=O)C(F)F)cc3)n2)cc1
InChIInChI=1S/C26H23F2N5O3S/c1-16-7-9-20(10-8-16)32-26-29-17(2)15-23(33-26)30-18-11-13-19(14-12-18)31-24(34)21-5-3-4-6-22(21)37(35,36)25(27)28/h3-15,25H,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyWYTIBCNKQBHGDY-UHFFFAOYSA-N
XLogP5.83
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(difluoromethylsulfonyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122295917
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide
CID 122296797
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
2,4-dichloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090464
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 122296084
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122296136) is 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4S(=O)(=O)C(F)F)cc3)n2)cc1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is WYTIBCNKQBHGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3S/c1-16-7-9-20(10-8-16)32-26-29-17(2)15-23(33-26)30-18-11-13-19(14-12-18)31-24(34)21-5-3-4-6-22(21)37(35,36)25(27)28/h3-15,25H,1-2H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 523.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122296136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).