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

C28H32FIN6O2 — CID 89321110

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

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide (PubChem CID 89321110) has the molecular formula C28H32FIN6O2 and a molecular weight of 630.51 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 89321110
• Molecular Formula: C28H32FIN6O2
• Molecular Weight: 630.51 g/mol
• Exact Mass: 630.16
• IUPAC Name: N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1C1(N2CCN(C)CC2)CCOCC1
• InChI: InChI=1S/C28H32FIN6O2/c1-3-26(37)34-25-15-21-24(31-18-32-27(21)33-20-4-5-23(29)19(14-20)17-30)16-22(25)28(6-12-38-13-7-28)36-10-8-35(2)9-11-36/h3-5,14-16,18H,1,6-13,17H2,2H3,(H,34,37)(H,31,32,33)
• InChIKey: RCVNXCJLLPPFDR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.51
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide (CID 89321110) is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1C1(N2CCN(C)CC2)CCOCC1.

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

The InChIKey is RCVNXCJLLPPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FIN6O2/c1-3-26(37)34-25-15-21-24(31-18-32-27(21)33-20-4-5-23(29)19(14-20)17-30)16-22(25)28(6-12-38-13-7-28)36-10-8-35(2)9-11-36/h3-5,14-16,18H,1,6-13,17H2,2H3,(H,34,37)(H,31,32,33).

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

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 630.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 89321110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).