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

C25H23FN8O4 — CID 162431857

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

7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (PubChem CID 162431857) has the molecular formula C25H23FN8O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
• PubChem CID: 162431857
• Molecular Formula: C25H23FN8O4
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.18
• IUPAC Name: 7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cc(OCCN(C)C)c([N+](=O)[O-])cc23)c(F)cc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C25H23FN8O4/c1-15-8-20(18(26)11-22(15)38-16-4-5-33-24(9-16)28-14-30-33)31-25-17-10-21(34(35)36)23(37-7-6-32(2)3)12-19(17)27-13-29-25/h4-5,8-14H,6-7H2,1-3H3,(H,27,29,31)
• InChIKey: XARVIBICTCFEAW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	4.50
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-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (CID 162431857) is 7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is Cc1cc(Nc2ncnc3cc(OCCN(C)C)c([N+](=O)[O-])cc23)c(F)cc1Oc1ccn2ncnc2c1.

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

The InChIKey is XARVIBICTCFEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O4/c1-15-8-20(18(26)11-22(15)38-16-4-5-33-24(9-16)28-14-30-33)31-25-17-10-21(34(35)36)23(37-7-6-32(2)3)12-19(17)27-13-29-25/h4-5,8-14H,6-7H2,1-3H3,(H,27,29,31).

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

7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine has a molecular weight of 518.51 g/mol, XLogP of 4.50, 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-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162431857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).