3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C28H27FN6O — CID 154060383

About 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide

3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 154060383) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 154060383
• Molecular Formula: C28H27FN6O
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=CF)c5)c4n3)cc2)CC1
• InChI: InChI=1S/C28H27FN6O/c1-34-14-16-35(17-15-34)24-10-8-22(9-11-24)32-28-30-19-21-5-3-7-25(27(21)33-28)20-4-2-6-23(18-20)31-26(36)12-13-29/h2-13,18-19H,14-17H2,1H3,(H,31,36)(H,30,32,33)
• InChIKey: QQZSEFYNUQETPH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 154060383) is 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide is CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=CF)c5)c4n3)cc2)CC1.

What is the InChIKey of 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is QQZSEFYNUQETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-34-14-16-35(17-15-34)24-10-8-22(9-11-24)32-28-30-19-21-5-3-7-25(27(21)33-28)20-4-2-6-23(18-20)31-26(36)12-13-29/h2-13,18-19H,14-17H2,1H3,(H,31,36)(H,30,32,33).

What are the key properties of 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 482.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154060383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).