N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine

C23H18ClF2N5O3S — CID 153033332

IUPACN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3c[n+]([O-])c(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1
InChIInChI=1S/C23H18ClF2N5O3S/c1-13-17(15-5-7-28-22(9-15)30-21-6-8-27-14(2)29-21)11-31(32)23(24)18(13)12-35(33,34)20-4-3-16(25)10-19(20)26/h3-11H,12H2,1-2H3,(H,27,28,29,30)
InChIKeyVEFUTGUOSPZILO-UHFFFAOYSA-N
MW517.95 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 153033332) has the molecular formula C23H18ClF2N5O3S and a molecular weight of 517.95 g/mol. Its IUPAC name is N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID153033332
Molecular FormulaC23H18ClF2N5O3S
Molecular Weight517.95 g/mol
Exact Mass517.08
IUPAC NameN-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(-c3c[n+]([O-])c(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1
InChIInChI=1S/C23H18ClF2N5O3S/c1-13-17(15-5-7-28-22(9-15)30-21-6-8-27-14(2)29-21)11-31(32)23(24)18(13)12-35(33,34)20-4-3-16(25)10-19(20)26/h3-11H,12H2,1-2H3,(H,27,28,29,30)
InChIKeyVEFUTGUOSPZILO-UHFFFAOYSA-N
XLogP4.44
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)-4-fluorobenzenesulfonamide
CID 59548448
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
N-{6-chloro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118237918
N-{6-chloro-5'-fluoro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118238015
N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249105
N-[2-chloro-5-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249202
N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249279
N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249350
N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249421
N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249422
N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249423
N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118302627

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 153033332) is N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2cc(-c3c[n+]([O-])c(Cl)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.
What is the InChIKey of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is VEFUTGUOSPZILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3S/c1-13-17(15-5-7-28-22(9-15)30-21-6-8-27-14(2)29-21)11-31(32)23(24)18(13)12-35(33,34)20-4-3-16(25)10-19(20)26/h3-11H,12H2,1-2H3,(H,27,28,29,30).
What are the key properties of N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine?
N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 517.95 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-1-oxidopyridin-1-ium-3-yl]-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 153033332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).