N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide

C22H23F2N5O3S — CID 146528091

IUPACN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide
SMILESNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)CC3CCCCC3)c(F)c2F)n1
InChIInChI=1S/C22H23F2N5O3S/c23-19-17(29-33(30,31)13-14-5-2-1-3-6-14)8-9-18(20(19)24)32-21-15(7-4-11-26-21)16-10-12-27-22(25)28-16/h4,7-12,14,29H,1-3,5-6,13H2,(H2,25,27,28)
InChIKeyBYSJMWFWDKUEDI-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.51
Rot. Bonds7

About N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide

N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide (PubChem CID 146528091) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide
PubChem CID146528091
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide
SMILESNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)CC3CCCCC3)c(F)c2F)n1
InChIInChI=1S/C22H23F2N5O3S/c23-19-17(29-33(30,31)13-14-5-2-1-3-6-14)8-9-18(20(19)24)32-21-15(7-4-11-26-21)16-10-12-27-22(25)28-16/h4,7-12,14,29H,1-3,5-6,13H2,(H2,25,27,28)
InChIKeyBYSJMWFWDKUEDI-UHFFFAOYSA-N
XLogP4.51
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
CID 146528194
N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
CID 146528528
N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
CID 174239673
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
CID 146528164
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167358738
3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide
CID 167358692
4-[2-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-amine
CID 141385805
1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
CID 177375729
tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167358751
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 146529208
1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528311
N-(4-amino-2-methoxyphenyl)-1-cyclohexylmethanesulfonamide
CID 61453809

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide?
The IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide (CID 146528091) is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide.
What is the SMILES notation for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide?
The canonical SMILES for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide is Nc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)CC3CCCCC3)c(F)c2F)n1.
What is the InChIKey of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide?
The InChIKey is BYSJMWFWDKUEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c23-19-17(29-33(30,31)13-14-5-2-1-3-6-14)8-9-18(20(19)24)32-21-15(7-4-11-26-21)16-10-12-27-22(25)28-16/h4,7-12,14,29H,1-3,5-6,13H2,(H2,25,27,28).
What are the key properties of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide?
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide has a molecular weight of 475.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide is sourced from PubChem (CID 146528091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).