[4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium

C27H33ClFN6O2S+ — CID 170325891

About [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium

[4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium (PubChem CID 170325891) has the molecular formula C27H33ClFN6O2S+ and a molecular weight of 560.12 g/mol. Its IUPAC name is [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium
• PubChem CID: 170325891
• Molecular Formula: C27H33ClFN6O2S+
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.21
• IUPAC Name: [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium
• SMILES: Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(C=[N+](C)C)CC2)nc1
• InChI: InChI=1S/C27H33ClFN6O2S/c1-18-21(14-24(29)26(32-18)34-38(36,37)25-7-5-4-6-23(25)28)11-8-20-15-30-27(31-16-20)33-22-12-9-19(10-13-22)17-35(2)3/h4-7,14-17,19,22H,8-13H2,1-3H3,(H,32,34)(H,30,31,33)/q+1
• InChIKey: HBRGAVALVVQQBF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 99.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium?

The IUPAC name of [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium (CID 170325891) is [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium.

What is the SMILES notation for [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium?

The canonical SMILES for [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium is Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(C=[N+](C)C)CC2)nc1.

What is the InChIKey of [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium?

The InChIKey is HBRGAVALVVQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN6O2S/c1-18-21(14-24(29)26(32-18)34-38(36,37)25-7-5-4-6-23(25)28)11-8-20-15-30-27(31-16-20)33-22-12-9-19(10-13-22)17-35(2)3/h4-7,14-17,19,22H,8-13H2,1-3H3,(H,32,34)(H,30,31,33)/q+1.

What are the key properties of [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium?

[4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium has a molecular weight of 560.12 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[2-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]amino]cyclohexyl]methylidene-dimethylazanium is sourced from PubChem (CID 170325891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).