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

C33H31F4N7O2S — CID 166489778

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

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489778) has the molecular formula C33H31F4N7O2S and a molecular weight of 665.72 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489778
• Molecular Formula: C33H31F4N7O2S
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.22
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC(F)C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1
• InChI: InChI=1S/C33H31F4N7O2S/c1-3-25(45)43-14-23(36)24(15-43)42(2)31-20-6-5-19(18-7-8-22(35)29-26(18)21(12-38)30(39)47-29)27(37)28(20)40-32(41-31)46-16-33-9-4-10-44(33)13-17(34)11-33/h3,5-8,17,23-24H,1,4,9-11,13-16,39H2,2H3
• InChIKey: WDNYRGYJTDLKML-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	5.37
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-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489778) is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC(F)C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)C1.

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

The InChIKey is WDNYRGYJTDLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N7O2S/c1-3-25(45)43-14-23(36)24(15-43)42(2)31-20-6-5-19(18-7-8-22(35)29-26(18)21(12-38)30(39)47-29)27(37)28(20)40-32(41-31)46-16-33-9-4-10-44(33)13-17(34)11-33/h3,5-8,17,23-24H,1,4,9-11,13-16,39H2,2H3.

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

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 665.72 g/mol, XLogP of 5.37, 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-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(4-fluoro-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).