N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide

C28H28FN7O2 — CID 122474638

About N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474638) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474638
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)c(OC)cc1N(C)C1CN(C)C1
• InChI: InChI=1S/C28H28FN7O2/c1-5-26(37)32-22-10-23(25(38-4)11-24(22)36(3)20-15-35(2)16-20)33-28-31-13-17-7-6-8-21(27(17)34-28)18-9-19(29)14-30-12-18/h5-14,20H,1,15-16H2,2-4H3,(H,32,37)(H,31,33,34)
• InChIKey: HDZUJXODJXPGOS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474638) is N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)c(OC)cc1N(C)C1CN(C)C1.

What is the InChIKey of N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is HDZUJXODJXPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-5-26(37)32-22-10-23(25(38-4)11-24(22)36(3)20-15-35(2)16-20)33-28-31-13-17-7-6-8-21(27(17)34-28)18-9-19(29)14-30-12-18/h5-14,20H,1,15-16H2,2-4H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 513.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).