6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine

C28H28N8O2 — CID 154936861

About 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine

6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine (PubChem CID 154936861) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine
• PubChem CID: 154936861
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine
• SMILES: C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(-c4ccc(CN(C)C)o4)cc23)cc1C
• InChI: InChI=1S/C28H28N8O2/c1-18-12-20(7-10-24(18)38-27(29-2)14-26-34-32-17-36(26)5)33-28-22-13-19(6-9-23(22)30-16-31-28)25-11-8-21(37-25)15-35(3)4/h6-14,16-17H,2,15H2,1,3-5H3,(H,30,31,33)/b27-14+
• InChIKey: KOZLYVATADDACX-MZJWZYIUSA-N
• XLogP: 5.21
• TPSA: 106.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine?

The IUPAC name of 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine (CID 154936861) is 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine is C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(-c4ccc(CN(C)C)o4)cc23)cc1C.

What is the InChIKey of 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine?

The InChIKey is KOZLYVATADDACX-MZJWZYIUSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-18-12-20(7-10-24(18)38-27(29-2)14-26-34-32-17-36(26)5)33-28-22-13-19(6-9-23(22)30-16-31-28)25-11-8-21(37-25)15-35(3)4/h6-14,16-17H,2,15H2,1,3-5H3,(H,30,31,33)/b27-14+.

What are the key properties of 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine?

6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine has a molecular weight of 508.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 154936861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).