N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide

C24H21N5O3S — CID 25113984

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O3S/c1-16-5-8-19(27-23(30)17-6-9-20(10-7-17)33(2,31)32)14-22(16)29-24-26-13-11-21(28-24)18-4-3-12-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyORXSJHQWNNYXNB-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.25
Rot. Bonds6

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide (PubChem CID 25113984) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide
PubChem CID25113984
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O3S/c1-16-5-8-19(27-23(30)17-6-9-20(10-7-17)33(2,31)32)14-22(16)29-24-26-13-11-21(28-24)18-4-3-12-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyORXSJHQWNNYXNB-UHFFFAOYSA-N
XLogP4.25
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide (CID 25113984) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide is Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is ORXSJHQWNNYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-5-8-19(27-23(30)17-6-9-20(10-7-17)33(2,31)32)14-22(16)29-24-26-13-11-21(28-24)18-4-3-12-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 459.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 25113984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).