(E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide

C25H24F3N5O4 — CID 70039618

About (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide

(E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide (PubChem CID 70039618) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
• PubChem CID: 70039618
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN1CC(=O)O[C@H](C)C1
• InChI: InChI=1S/C25H24F3N5O4/c1-15-12-33(13-23(35)37-15)8-4-7-22(34)32-20-10-18-19(11-21(20)36-2)29-14-30-24(18)31-17-6-3-5-16(9-17)25(26,27)28/h3-7,9-11,14-15H,8,12-13H2,1-2H3,(H,32,34)(H,29,30,31)/b7-4+/t15-/m1/s1
• InChIKey: OFQMFABFHWCRKV-NFBGWVBBSA-N
• XLogP: 4.14
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	4.14
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 (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide?

The IUPAC name of (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide (CID 70039618) is (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide?

The canonical SMILES for (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide is COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN1CC(=O)O[C@H](C)C1.

What is the InChIKey of (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide?

The InChIKey is OFQMFABFHWCRKV-NFBGWVBBSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-15-12-33(13-23(35)37-15)8-4-7-22(34)32-20-10-18-19(11-21(20)36-2)29-14-30-24(18)31-17-6-3-5-16(9-17)25(26,27)28/h3-7,9-11,14-15H,8,12-13H2,1-2H3,(H,32,34)(H,29,30,31)/b7-4+/t15-/m1/s1.

What are the key properties of (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide?

(E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide has a molecular weight of 515.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide is sourced from PubChem (CID 70039618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).