2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C34H31F6N7O2S — CID 166489449

About 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489449) has the molecular formula C34H31F6N7O2S and a molecular weight of 715.72 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489449
• Molecular Formula: C34H31F6N7O2S
• Molecular Weight: 715.72 g/mol
• Exact Mass: 715.22
• IUPAC Name: 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC(F)C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C34H31F6N7O2S/c1-3-27(48)46-14-24(37)26(15-46)45(2)31-20-9-22(34(38,39)40)19(18-5-6-23(36)29-28(18)21(12-41)30(42)50-29)10-25(20)43-32(44-31)49-16-33-7-4-8-47(33)13-17(35)11-33/h3,5-6,9-10,17,24,26H,1,4,7-8,11,13-16,42H2,2H3
• InChIKey: UUWJAZMJFORHNW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489449) is 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC(F)C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is UUWJAZMJFORHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N7O2S/c1-3-27(48)46-14-24(37)26(15-46)45(2)31-20-9-22(34(38,39)40)19(18-5-6-23(36)29-28(18)21(12-41)30(42)50-29)10-25(20)43-32(44-31)49-16-33-7-4-8-47(33)13-17(35)11-33/h3,5-6,9-10,17,24,26H,1,4,7-8,11,13-16,42H2,2H3.

What are the key properties of 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 715.72 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).