1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide

C22H23F2N5O2S — CID 122295785

IUPAC1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C22H23F2N5O2S/c1-15-12-21(27-22(25-15)29-10-2-3-11-29)26-18-5-7-19(8-6-18)28-32(30,31)14-16-13-17(23)4-9-20(16)24/h4-9,12-13,28H,2-3,10-11,14H2,1H3,(H,25,26,27)
InChIKeyFTKBNDIFYMXCDR-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.35
Rot. Bonds7

About 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide

1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide (PubChem CID 122295785) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
PubChem CID122295785
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C22H23F2N5O2S/c1-15-12-21(27-22(25-15)29-10-2-3-11-29)26-18-5-7-19(8-6-18)28-32(30,31)14-16-13-17(23)4-9-20(16)24/h4-9,12-13,28H,2-3,10-11,14H2,1H3,(H,25,26,27)
InChIKeyFTKBNDIFYMXCDR-UHFFFAOYSA-N
XLogP4.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-difluorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
CID 122356720
1-(4-fluorophenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122326174
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346744
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122296026
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1-phenylmethanesulfonamide
CID 122325986
2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 134410157
2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112926743
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 122295787
5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048209
1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048053

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide (CID 122295785) is 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide is Cc1cc(Nc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide?
The InChIKey is FTKBNDIFYMXCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-15-12-21(27-22(25-15)29-10-2-3-11-29)26-18-5-7-19(8-6-18)28-32(30,31)14-16-13-17(23)4-9-20(16)24/h4-9,12-13,28H,2-3,10-11,14H2,1H3,(H,25,26,27).
What are the key properties of 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 122295785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).