1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide

C23H26FN5O2S — CID 122287947

IUPAC1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H26FN5O2S/c1-17-15-22(29-13-3-2-4-14-29)27-23(25-17)26-20-9-11-21(12-10-20)28-32(30,31)16-18-5-7-19(24)8-6-18/h5-12,15,28H,2-4,13-14,16H2,1H3,(H,25,26,27)
InChIKeyYVEHCIWRVZVXCJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.60
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide

1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 122287947) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
PubChem CID122287947
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H26FN5O2S/c1-17-15-22(29-13-3-2-4-14-29)27-23(25-17)26-20-9-11-21(12-10-20)28-32(30,31)16-18-5-7-19(24)8-6-18/h5-12,15,28H,2-4,13-14,16H2,1H3,(H,25,26,27)
InChIKeyYVEHCIWRVZVXCJ-UHFFFAOYSA-N
XLogP4.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
CID 122287695
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122287691
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27510286
1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
1-(4-fluorophenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122326174
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
N-(4-tert-butylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910070
(E)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenylethenesulfonamide
CID 122287937

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide (CID 122287947) is 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is YVEHCIWRVZVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-17-15-22(29-13-3-2-4-14-29)27-23(25-17)26-20-9-11-21(12-10-20)28-32(30,31)16-18-5-7-19(24)8-6-18/h5-12,15,28H,2-4,13-14,16H2,1H3,(H,25,26,27).
What are the key properties of 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 122287947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).