benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C28H24F3N5O3S — CID 11570451

About benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 11570451) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 11570451
• Molecular Formula: C28H24F3N5O3S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.16
• IUPAC Name: benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
• SMILES: CCc1c(-c2ncnc(Nc3ccc(C(F)(F)F)cn3)c2C)ccc2cccnc12.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C22H18F3N5.C6H6O3S/c1-3-16-17(8-6-14-5-4-10-26-20(14)16)19-13(2)21(29-12-28-19)30-18-9-7-15(11-27-18)22(23,24)25;7-10(8,9)6-4-2-1-3-5-6/h4-12H,3H2,1-2H3,(H,27,28,29,30);1-5H,(H,7,8,9)
• InChIKey: LSMQVJUOFAMIGM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 117.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 11570451) is benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CCc1c(-c2ncnc(Nc3ccc(C(F)(F)F)cn3)c2C)ccc2cccnc12.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is LSMQVJUOFAMIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5.C6H6O3S/c1-3-16-17(8-6-14-5-4-10-26-20(14)16)19-13(2)21(29-12-28-19)30-18-9-7-15(11-27-18)22(23,24)25;7-10(8,9)6-4-2-1-3-5-6/h4-12H,3H2,1-2H3,(H,27,28,29,30);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?

benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 567.59 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 11570451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).