[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid

C25H23N6O5PS — CID 123268779

About [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid

[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid (PubChem CID 123268779) has the molecular formula C25H23N6O5PS and a molecular weight of 550.54 g/mol. Its IUPAC name is [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid.

Molecular Properties

• Compound Name: [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid
• PubChem CID: 123268779
• Molecular Formula: C25H23N6O5PS
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.12
• IUPAC Name: [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid
• SMILES: O=P(O)(O)NS(=O)(=O)C1C=C(c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)C=NC1
• InChI: InChI=1S/C25H23N6O5PS/c32-37(33,34)31-38(35,36)20-13-18(14-26-16-20)24-29-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(30-24)28-15-19-9-4-5-12-27-19/h1-14,20H,15-16H2,(H,28,29,30)(H3,31,32,33,34)
• InChIKey: WGMLPTLJYSDVLG-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 166.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid?

The IUPAC name of [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid (CID 123268779) is [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid.

What is the SMILES notation for [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid?

The canonical SMILES for [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid is O=P(O)(O)NS(=O)(=O)C1C=C(c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)C=NC1.

What is the InChIKey of [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid?

The InChIKey is WGMLPTLJYSDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N6O5PS/c32-37(33,34)31-38(35,36)20-13-18(14-26-16-20)24-29-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(30-24)28-15-19-9-4-5-12-27-19/h1-14,20H,15-16H2,(H,28,29,30)(H3,31,32,33,34).

What are the key properties of [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid?

[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid has a molecular weight of 550.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2,3-dihydropyridin-3-yl]sulfonylamino]phosphonic acid is sourced from PubChem (CID 123268779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).