N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

C27H24FN5O2 — CID 122475333

About N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 122475333) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 122475333
• Molecular Formula: C27H24FN5O2
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(F)c4)c3n2)ccc1N1CCOCC1
• InChI: InChI=1S/C27H24FN5O2/c1-2-25(34)31-23-16-21(9-10-24(23)33-11-13-35-14-12-33)30-27-29-17-19-6-4-8-22(26(19)32-27)18-5-3-7-20(28)15-18/h2-10,15-17H,1,11-14H2,(H,31,34)(H,29,30,32)
• InChIKey: RTVAKEDGUIOOFP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.14
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 N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (CID 122475333) is N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(F)c4)c3n2)ccc1N1CCOCC1.

What is the InChIKey of N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is RTVAKEDGUIOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-2-25(34)31-23-16-21(9-10-24(23)33-11-13-35-14-12-33)30-27-29-17-19-6-4-8-22(26(19)32-27)18-5-3-7-20(28)15-18/h2-10,15-17H,1,11-14H2,(H,31,34)(H,29,30,32).

What are the key properties of N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 469.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 122475333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).