N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide

C27H30FIN6O — CID 89321034

About N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 89321034) has the molecular formula C27H30FIN6O and a molecular weight of 600.48 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 89321034
• Molecular Formula: C27H30FIN6O
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.15
• IUPAC Name: N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1/C=C/CCN1CCN(C)CC1
• InChI: InChI=1S/C27H30FIN6O/c1-3-26(36)33-24-16-22-25(15-19(24)6-4-5-9-35-12-10-34(2)11-13-35)30-18-31-27(22)32-21-7-8-23(28)20(14-21)17-29/h3-4,6-8,14-16,18H,1,5,9-13,17H2,2H3,(H,33,36)(H,30,31,32)/b6-4+
• InChIKey: MMCRJDPNOQFKLS-GQCTYLIASA-N
• XLogP: 5.22
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide (CID 89321034) is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1/C=C/CCN1CCN(C)CC1.

What is the InChIKey of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide?

The InChIKey is MMCRJDPNOQFKLS-GQCTYLIASA-N. The full InChI is InChI=1S/C27H30FIN6O/c1-3-26(36)33-24-16-22-25(15-19(24)6-4-5-9-35-12-10-34(2)11-13-35)30-18-31-27(22)32-21-7-8-23(28)20(14-21)17-29/h3-4,6-8,14-16,18H,1,5,9-13,17H2,2H3,(H,33,36)(H,30,31,32)/b6-4+.

What are the key properties of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide?

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 600.48 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 89321034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).