7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine

C24H21FN8O4 — CID 162432015

About 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine

7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (PubChem CID 162432015) has the molecular formula C24H21FN8O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
• PubChem CID: 162432015
• Molecular Formula: C24H21FN8O4
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.17
• IUPAC Name: 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
• SMILES: CN(C)CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(F)c3)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H21FN8O4/c1-31(2)7-8-36-22-12-19-17(11-20(22)33(34)35)24(28-13-26-19)30-15-3-4-21(18(25)9-15)37-16-5-6-32-23(10-16)27-14-29-32/h3-6,9-14H,7-8H2,1-2H3,(H,26,28,30)
• InChIKey: JCTLXYZSMOAOBV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?

The IUPAC name of 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (CID 162432015) is 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine.

What is the SMILES notation for 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?

The canonical SMILES for 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is CN(C)CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(F)c3)c2cc1[N+](=O)[O-].

What is the InChIKey of 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?

The InChIKey is JCTLXYZSMOAOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O4/c1-31(2)7-8-36-22-12-19-17(11-20(22)33(34)35)24(28-13-26-19)30-15-3-4-21(18(25)9-15)37-16-5-6-32-23(10-16)27-14-29-32/h3-6,9-14H,7-8H2,1-2H3,(H,26,28,30).

What are the key properties of 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?

7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine has a molecular weight of 504.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162432015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).