4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide

C30H24N6O2 — CID 134265085

About 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 134265085) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 134265085
• Molecular Formula: C30H24N6O2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)cc3cnc(N)nc23)c1
• InChI: InChI=1S/C30H24N6O2/c1-3-27(37)34-24-6-4-5-21(15-24)25-16-22(14-23-17-33-30(31)36-28(23)25)19-7-9-20(10-8-19)29(38)35-26-13-18(2)11-12-32-26/h3-17H,1H2,2H3,(H,34,37)(H2,31,33,36)(H,32,35,38)
• InChIKey: FKVPWUHBZFVGAB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 134265085) is 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)cc3cnc(N)nc23)c1.

What is the InChIKey of 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is FKVPWUHBZFVGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2/c1-3-27(37)34-24-6-4-5-21(15-24)25-16-22(14-23-17-33-30(31)36-28(23)25)19-7-9-20(10-8-19)29(38)35-26-13-18(2)11-12-32-26/h3-17H,1H2,2H3,(H,34,37)(H2,31,33,36)(H,32,35,38).

What are the key properties of 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 500.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 134265085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).