6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine

C25H22ClN5O3 — CID 157251183

About 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 157251183) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine
• PubChem CID: 157251183
• Molecular Formula: C25H22ClN5O3
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.14
• IUPAC Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine
• SMILES: C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1
• InChI: InChI=1S/C25H22ClN5O3/c1-4-15(2)31-11-17(12-31)34-23-8-19-21(9-22(23)32-3)28-13-29-25(19)30-16-5-6-20(26)18(7-16)24-10-27-14-33-24/h4-10,13-14,17H,1-2,11-12H2,3H3,(H,28,29,30)
• InChIKey: NVYITQWSHJXMJA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 85.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine (CID 157251183) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine is C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1.

What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine?

The InChIKey is NVYITQWSHJXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-4-15(2)31-11-17(12-31)34-23-8-19-21(9-22(23)32-3)28-13-29-25(19)30-16-5-6-20(26)18(7-16)24-10-27-14-33-24/h4-10,13-14,17H,1-2,11-12H2,3H3,(H,28,29,30).

What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine?

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 475.94 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 157251183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).