N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine

C25H23ClFN5O2S — CID 157063523

About N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine

N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine (PubChem CID 157063523) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine
• PubChem CID: 157063523
• Molecular Formula: C25H23ClFN5O2S
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)Cc2c(Cl)ncc(-c3ccnc(Nc4cc(C)nc(C)n4)c3)c2C)c(F)c1
• InChI: InChI=1S/C25H23ClFN5O2S/c1-14-5-6-22(21(27)9-14)35(33,34)13-20-16(3)19(12-29-25(20)26)18-7-8-28-23(11-18)32-24-10-15(2)30-17(4)31-24/h5-12H,13H2,1-4H3,(H,28,30,31,32)
• InChIKey: GOLASWWNYSFODI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?

The IUPAC name of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine (CID 157063523) is N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine.

What is the SMILES notation for N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?

The canonical SMILES for N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)Cc2c(Cl)ncc(-c3ccnc(Nc4cc(C)nc(C)n4)c3)c2C)c(F)c1.

What is the InChIKey of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?

The InChIKey is GOLASWWNYSFODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c1-14-5-6-22(21(27)9-14)35(33,34)13-20-16(3)19(12-29-25(20)26)18-7-8-28-23(11-18)32-24-10-15(2)30-17(4)31-24/h5-12H,13H2,1-4H3,(H,28,30,31,32).

What are the key properties of N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine?

N-[4-[6-chloro-5-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine has a molecular weight of 512.01 g/mol, XLogP of 5.68, 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-fluoro-4-methylphenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 157063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).