6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine

C26H30FN7O2 — CID 90337678

About 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine

6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine (PubChem CID 90337678) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
• PubChem CID: 90337678
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
• SMILES: CCc1nnc2n1CCN(CCCOc1cc3c(Nc4ccc(F)c(C)c4)ncnc3cc1OC)C2
• InChI: InChI=1S/C26H30FN7O2/c1-4-24-31-32-25-15-33(9-10-34(24)25)8-5-11-36-23-13-19-21(14-22(23)35-3)28-16-29-26(19)30-18-6-7-20(27)17(2)12-18/h6-7,12-14,16H,4-5,8-11,15H2,1-3H3,(H,28,29,30)
• InChIKey: FPRBLPOWBVECJT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine (CID 90337678) is 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine is CCc1nnc2n1CCN(CCCOc1cc3c(Nc4ccc(F)c(C)c4)ncnc3cc1OC)C2.

What is the InChIKey of 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?

The InChIKey is FPRBLPOWBVECJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-4-24-31-32-25-15-33(9-10-34(24)25)8-5-11-36-23-13-19-21(14-22(23)35-3)28-16-29-26(19)30-18-6-7-20(27)17(2)12-18/h6-7,12-14,16H,4-5,8-11,15H2,1-3H3,(H,28,29,30).

What are the key properties of 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine?

6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 491.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 90337678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).