2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C30H33F3N6O2S — CID 154932882

About 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 154932882) has the molecular formula C30H33F3N6O2S and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 154932882
• Molecular Formula: C30H33F3N6O2S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: CCCC(F)(F)c1cc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)nc(OCCN(C)C)c4c3)C2=S)ccc1C#N
• InChI: InChI=1S/C30H33F3N6O2S/c1-7-11-30(32,33)22-15-19(10-9-18(22)17-34)38-27(40)29(3,4)39(28(38)42)20-14-21-25(23(31)16-20)35-24(8-2)36-26(21)41-13-12-37(5)6/h9-10,14-16H,7-8,11-13H2,1-6H3
• InChIKey: PXRAZCSEDNDDKC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 154932882) is 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CCCC(F)(F)c1cc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(CC)nc(OCCN(C)C)c4c3)C2=S)ccc1C#N.

What is the InChIKey of 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is PXRAZCSEDNDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2S/c1-7-11-30(32,33)22-15-19(10-9-18(22)17-34)38-27(40)29(3,4)39(28(38)42)20-14-21-25(23(31)16-20)35-24(8-2)36-26(21)41-13-12-37(5)6/h9-10,14-16H,7-8,11-13H2,1-6H3.

What are the key properties of 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 598.70 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluorobutyl)-4-[3-[4-[2-(dimethylamino)ethoxy]-2-ethyl-8-fluoroquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 154932882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).