3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide

C31H32FN7O3 — CID 174051902

About 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide

3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide (PubChem CID 174051902) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide
• PubChem CID: 174051902
• Molecular Formula: C31H32FN7O3
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.26
• IUPAC Name: 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide
• SMILES: CN1CCN(CCCOc2cc3ncnc(Nc4cccc(-c5ncccc5F)c4)c3cc2C=CC(=O)NC=O)CC1
• InChI: InChI=1S/C31H32FN7O3/c1-38-12-14-39(15-13-38)11-4-16-42-28-19-27-25(18-22(28)8-9-29(41)36-21-40)31(35-20-34-27)37-24-6-2-5-23(17-24)30-26(32)7-3-10-33-30/h2-3,5-10,17-21H,4,11-16H2,1H3,(H,34,35,37)(H,36,40,41)
• InChIKey: FSUAIMNCGVUBID-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide?

The IUPAC name of 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide (CID 174051902) is 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide.

What is the SMILES notation for 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide?

The canonical SMILES for 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide is CN1CCN(CCCOc2cc3ncnc(Nc4cccc(-c5ncccc5F)c4)c3cc2C=CC(=O)NC=O)CC1.

What is the InChIKey of 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide?

The InChIKey is FSUAIMNCGVUBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-38-12-14-39(15-13-38)11-4-16-42-28-19-27-25(18-22(28)8-9-29(41)36-21-40)31(35-20-34-27)37-24-6-2-5-23(17-24)30-26(32)7-3-10-33-30/h2-3,5-10,17-21H,4,11-16H2,1H3,(H,34,35,37)(H,36,40,41).

What are the key properties of 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide?

3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide has a molecular weight of 569.64 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-fluoro-2-pyridinyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-6-yl]-N-formylprop-2-enamide is sourced from PubChem (CID 174051902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).