N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

C25H26FN7O — CID 165120220

About N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 165120220) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• PubChem CID: 165120220
• Molecular Formula: C25H26FN7O
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• SMILES: C=Cc1c(N=C)ccc(Nc2ncnc3cc(-c4cnn(C)c4)cc(OC(C)CNC)c23)c1F
• InChI: InChI=1S/C25H26FN7O/c1-6-18-19(28-4)7-8-20(24(18)26)32-25-23-21(29-14-30-25)9-16(17-12-31-33(5)13-17)10-22(23)34-15(2)11-27-3/h6-10,12-15,27H,1,4,11H2,2-3,5H3,(H,29,30,32)
• InChIKey: JOIPQXWSWUYKRK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The IUPAC name of N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 165120220) is N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

What is the SMILES notation for N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The canonical SMILES for N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is C=Cc1c(N=C)ccc(Nc2ncnc3cc(-c4cnn(C)c4)cc(OC(C)CNC)c23)c1F.

What is the InChIKey of N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The InChIKey is JOIPQXWSWUYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-6-18-19(28-4)7-8-20(24(18)26)32-25-23-21(29-14-30-25)9-16(17-12-31-33(5)13-17)10-22(23)34-15(2)11-27-3/h6-10,12-15,27H,1,4,11H2,2-3,5H3,(H,29,30,32).

What are the key properties of N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 459.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 165120220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).