4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C50H41F6N11O6S2 — CID 155091683

About 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 155091683) has the molecular formula C50H41F6N11O6S2 and a molecular weight of 1070.07 g/mol. Its IUPAC name is 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 155091683
• Molecular Formula: C50H41F6N11O6S2
• Molecular Weight: 1070.07 g/mol
• Exact Mass: 1069.26
• IUPAC Name: 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CNc1nc(OCCOC(C)c2nc(OCCO)c3cc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C45CCC5)ccc3n2)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2n1
• InChI: InChI=1S/C50H41F6N11O6S2/c1-26(39-60-37-12-11-32(21-33(37)40(62-39)72-17-16-68)67-46(75)65(43(70)48(67)14-5-15-48)30-9-7-28(25-58)36(23-30)50(54,55)56)71-18-19-73-41-34-20-31(10-13-38(34)61-44(59-4)63-41)66-45(74)64(42(69)47(66,2)3)29-8-6-27(24-57)35(22-29)49(51,52)53/h6-13,20-23,26,68H,5,14-19H2,1-4H3,(H,59,61,63)
• InChIKey: CRZNUSWUUKRUOJ-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 206.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.07
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 155091683) is 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CNc1nc(OCCOC(C)c2nc(OCCO)c3cc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C45CCC5)ccc3n2)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2n1.

What is the InChIKey of 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is CRZNUSWUUKRUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F6N11O6S2/c1-26(39-60-37-12-11-32(21-33(37)40(62-39)72-17-16-68)67-46(75)65(43(70)48(67)14-5-15-48)30-9-7-28(25-58)36(23-30)50(54,55)56)71-18-19-73-41-34-20-31(10-13-38(34)61-44(59-4)63-41)66-45(74)64(42(69)47(66,2)3)29-8-6-27(24-57)35(22-29)49(51,52)53/h6-13,20-23,26,68H,5,14-19H2,1-4H3,(H,59,61,63).

What are the key properties of 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1070.07 g/mol, XLogP of 8.90, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[1-[6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-4-(2-hydroxyethoxy)quinazolin-2-yl]ethoxy]ethoxy]-2-(methylamino)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155091683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).