2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide

C25H28ClFN6O2S — CID 146671976

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)C1CCC(Nc2ncc(/C=C/c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)nc3)cn2)CC1
InChIInChI=1S/C25H28ClFN6O2S/c1-33(2)21-9-7-20(8-10-21)31-25-29-15-18(16-30-25)4-3-17-5-12-24(28-14-17)32-36(34,35)23-11-6-19(27)13-22(23)26/h3-6,11-16,20-21H,7-10H2,1-2H3,(H,28,32)(H,29,30,31)/b4-3+
InChIKeyNQBHFZNWYDGNNE-ONEGZZNKSA-N
MW531.06 g/mol
LogP4.92
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 146671976) has the molecular formula C25H28ClFN6O2S and a molecular weight of 531.06 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID146671976
Molecular FormulaC25H28ClFN6O2S
Molecular Weight531.06 g/mol
Exact Mass530.17
IUPAC Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)C1CCC(Nc2ncc(/C=C/c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)nc3)cn2)CC1
InChIInChI=1S/C25H28ClFN6O2S/c1-33(2)21-9-7-20(8-10-21)31-25-29-15-18(16-30-25)4-3-17-5-12-24(28-14-17)32-36(34,35)23-11-6-19(27)13-22(23)26/h3-6,11-16,20-21H,7-10H2,1-2H3,(H,28,32)(H,29,30,31)/b4-3+
InChIKeyNQBHFZNWYDGNNE-ONEGZZNKSA-N
XLogP4.92
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

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Bisanilinopyrimidine, 9i
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4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Bisanilinopyrimidine, 9n
CID 70702161
US11643396, Example MA4-022-2
CID 124081171
US11643396, Example SG3-014
CID 124081169
1-[4-[4-[2-[4-Chloro-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71460421
1-[4-[4-[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71460422
N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)-4-fluorobenzenesulfonamide
CID 59548448
2-((5-chloro-2-((4-(methyl(1-methylpiperidin-4-yl)amino)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide
CID 66576947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide (CID 146671976) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide is CN(C)C1CCC(Nc2ncc(/C=C/c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)nc3)cn2)CC1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is NQBHFZNWYDGNNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H28ClFN6O2S/c1-33(2)21-9-7-20(8-10-21)31-25-29-15-18(16-30-25)4-3-17-5-12-24(28-14-17)32-36(34,35)23-11-6-19(27)13-22(23)26/h3-6,11-16,20-21H,7-10H2,1-2H3,(H,28,32)(H,29,30,31)/b4-3+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 531.06 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 146671976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).