(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one

C31H33N7O2 — CID 171420441

About (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one

(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one (PubChem CID 171420441) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
• PubChem CID: 171420441
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CC/C(=C\CN(C)C)C4=O)cc23)ccc1OC1=CC2N=CN(C)C2C=C1
• InChI: InChI=1S/C31H33N7O2/c1-20-15-22(5-10-29(20)40-24-7-9-28-27(17-24)34-19-37(28)4)35-30-25-16-23(6-8-26(25)32-18-33-30)38-14-12-21(31(38)39)11-13-36(2)3/h5-11,15-19,27-28H,12-14H2,1-4H3,(H,32,33,35)/b21-11+
• InChIKey: GOOMXOZQTRSSDT-SRZZPIQSSA-N
• XLogP: 4.45
• TPSA: 86.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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 (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The IUPAC name of (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one (CID 171420441) is (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The canonical SMILES for (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one is Cc1cc(Nc2ncnc3ccc(N4CC/C(=C\CN(C)C)C4=O)cc23)ccc1OC1=CC2N=CN(C)C2C=C1.

What is the InChIKey of (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The InChIKey is GOOMXOZQTRSSDT-SRZZPIQSSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-20-15-22(5-10-29(20)40-24-7-9-28-27(17-24)34-19-37(28)4)35-30-25-16-23(6-8-26(25)32-18-33-30)38-14-12-21(31(38)39)11-13-36(2)3/h5-11,15-19,27-28H,12-14H2,1-4H3,(H,32,33,35)/b21-11+.

What are the key properties of (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one has a molecular weight of 535.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 171420441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).