(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C26H30ClFN6O3 — CID 71555230

About (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 71555230) has the molecular formula C26H30ClFN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 71555230
• Molecular Formula: C26H30ClFN6O3
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.24
• IUPAC Name: (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
• SMILES: [2H]C([2H])([2H])N(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H30ClFN6O3/c1-33(2)8-6-25(35)32-23-15-19-22(16-24(23)37-11-3-7-34-9-12-36-13-10-34)29-17-30-26(19)31-18-4-5-21(28)20(27)14-18/h4-6,8,14-17H,3,7,9-13H2,1-2H3,(H,32,35)(H,29,30,31)/b8-6+/i1D3,2D3
• InChIKey: FLTNDKBTCLIKCA-KRYIJNDISA-N
• XLogP: 4.28
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 71555230) is (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is [2H]C([2H])([2H])N(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)C([2H])([2H])[2H].

What is the InChIKey of (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The InChIKey is FLTNDKBTCLIKCA-KRYIJNDISA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-33(2)8-6-25(35)32-23-15-19-22(16-24(23)37-11-3-7-34-9-12-36-13-10-34)29-17-30-26(19)31-18-4-5-21(28)20(27)14-18/h4-6,8,14-17H,3,7,9-13H2,1-2H3,(H,32,35)(H,29,30,31)/b8-6+/i1D3,2D3.

What are the key properties of (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 535.05 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 71555230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).