2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C23H15ClF2N6O2S — CID 158610374

IUPAC2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c(-c2ccnc(Nc3ncc(C#N)cn3)c2)cnc(Cl)c1CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15ClF2N6O2S/c1-13-17(15-4-5-28-21(6-15)32-23-30-9-14(8-27)10-31-23)11-29-22(24)18(13)12-35(33,34)20-3-2-16(25)7-19(20)26/h2-7,9-11H,12H2,1H3,(H,28,30,31,32)
InChIKeyHWTLRARZSUEDLW-UHFFFAOYSA-N
MW512.93 g/mol
LogP4.76
Rot. Bonds6

About 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile

2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 158610374) has the molecular formula C23H15ClF2N6O2S and a molecular weight of 512.93 g/mol. Its IUPAC name is 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID158610374
Molecular FormulaC23H15ClF2N6O2S
Molecular Weight512.93 g/mol
Exact Mass512.06
IUPAC Name2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c(-c2ccnc(Nc3ncc(C#N)cn3)c2)cnc(Cl)c1CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H15ClF2N6O2S/c1-13-17(15-4-5-28-21(6-15)32-23-30-9-14(8-27)10-31-23)11-29-22(24)18(13)12-35(33,34)20-3-2-16(25)7-19(20)26/h2-7,9-11H,12H2,1H3,(H,28,30,31,32)
InChIKeyHWTLRARZSUEDLW-UHFFFAOYSA-N
XLogP4.76
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-{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-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249417
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 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 158610374) is 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile is Cc1c(-c2ccnc(Nc3ncc(C#N)cn3)c2)cnc(Cl)c1CS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HWTLRARZSUEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N6O2S/c1-13-17(15-4-5-28-21(6-15)32-23-30-9-14(8-27)10-31-23)11-29-22(24)18(13)12-35(33,34)20-3-2-16(25)7-19(20)26/h2-7,9-11H,12H2,1H3,(H,28,30,31,32).
What are the key properties of 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 512.93 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158610374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).