8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine

C30H25N5O2 — CID 167083047

About 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine

8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine (PubChem CID 167083047) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine.

Molecular Properties

• Compound Name: 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine
• PubChem CID: 167083047
• Molecular Formula: C30H25N5O2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.20
• IUPAC Name: 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine
• SMILES: C=CC(=C)Nc1cccc(-c2cc(-c3ccc(Oc4ccccn4)cc3OC)cc3cnc(N)nc23)c1
• InChI: InChI=1S/C30H25N5O2/c1-4-19(2)34-23-9-7-8-20(15-23)26-16-21(14-22-18-33-30(31)35-29(22)26)25-12-11-24(17-27(25)36-3)37-28-10-5-6-13-32-28/h4-18,34H,1-2H2,3H3,(H2,31,33,35)
• InChIKey: AMEBEPBSLUVDJY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine?

The IUPAC name of 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine (CID 167083047) is 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine.

What is the SMILES notation for 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine?

The canonical SMILES for 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine is C=CC(=C)Nc1cccc(-c2cc(-c3ccc(Oc4ccccn4)cc3OC)cc3cnc(N)nc23)c1.

What is the InChIKey of 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine?

The InChIKey is AMEBEPBSLUVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2/c1-4-19(2)34-23-9-7-8-20(15-23)26-16-21(14-22-18-33-30(31)35-29(22)26)25-12-11-24(17-27(25)36-3)37-28-10-5-6-13-32-28/h4-18,34H,1-2H2,3H3,(H2,31,33,35).

What are the key properties of 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine?

8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine has a molecular weight of 487.56 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(buta-1,3-dien-2-ylamino)phenyl]-6-(2-methoxy-4-pyridin-2-yloxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 167083047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).