(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide

C31H32FN5O4 — CID 122191935

About (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide (PubChem CID 122191935) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
• PubChem CID: 122191935
• Molecular Formula: C31H32FN5O4
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.24
• IUPAC Name: (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C31H32FN5O4/c1-37(2)13-4-7-30(38)36-28-16-26-27(17-29(28)41-25-12-14-39-19-25)33-20-34-31(26)35-23-8-10-24(11-9-23)40-18-21-5-3-6-22(32)15-21/h3-11,15-17,20,25H,12-14,18-19H2,1-2H3,(H,36,38)(H,33,34,35)/b7-4+/t25-/m0/s1
• InChIKey: AYNJDFMFFIERLA-OGPASDKVSA-N
• XLogP: 5.32
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.32
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)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide (CID 122191935) is (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide?

The InChIKey is AYNJDFMFFIERLA-OGPASDKVSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-37(2)13-4-7-30(38)36-28-16-26-27(17-29(28)41-25-12-14-39-19-25)33-20-34-31(26)35-23-8-10-24(11-9-23)40-18-21-5-3-6-22(32)15-21/h3-11,15-17,20,25H,12-14,18-19H2,1-2H3,(H,36,38)(H,33,34,35)/b7-4+/t25-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide?

(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide has a molecular weight of 557.63 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 122191935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).