N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide

C23H25F2N5O3S — CID 122296797

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2)nc(C)n1
InChIInChI=1S/C23H25F2N5O3S/c1-4-30(5-2)21-14-20(26-15(3)27-21)28-16-10-12-17(13-11-16)29-22(31)18-8-6-7-9-19(18)34(32,33)23(24)25/h6-14,23H,4-5H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyRXILFIRXVRNKNL-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.62
Rot. Bonds9

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide (PubChem CID 122296797) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide
PubChem CID122296797
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2)nc(C)n1
InChIInChI=1S/C23H25F2N5O3S/c1-4-30(5-2)21-14-20(26-15(3)27-21)28-16-10-12-17(13-11-16)29-22(31)18-8-6-7-9-19(18)34(32,33)23(24)25/h6-14,23H,4-5H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyRXILFIRXVRNKNL-UHFFFAOYSA-N
XLogP4.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122296136
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
2-(difluoromethylsulfonyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122295917
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]quinoline-2-carboxamide
CID 122296731
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 122296604
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-phenoxypropanamide
CID 122296624
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 122296823

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide (CID 122296797) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide is CCN(CC)c1cc(Nc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide?
The InChIKey is RXILFIRXVRNKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-4-30(5-2)21-14-20(26-15(3)27-21)28-16-10-12-17(13-11-16)29-22(31)18-8-6-7-9-19(18)34(32,33)23(24)25/h6-14,23H,4-5H2,1-3H3,(H,29,31)(H,26,27,28).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(difluoromethylsulfonyl)benzamide is sourced from PubChem (CID 122296797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).