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

C35H33F6N7O2S — CID 170767755

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

2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170767755) has the molecular formula C35H33F6N7O2S and a molecular weight of 729.75 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767755
• Molecular Formula: C35H33F6N7O2S
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.23
• IUPAC Name: 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC(=O)N2CCCC12
• InChI: InChI=1S/C35H33F6N7O2S/c1-2-47(24-12-25(49)48-10-3-5-23(24)48)32-19-11-21(35(39,40)41)27(18-6-7-22(37)30-26(18)20(14-42)31(43)51-30)28(38)29(19)44-33(45-32)50-16-34-8-4-9-46(34)15-17(36)13-34/h6-7,11,17,23-24H,2-5,8-10,12-13,15-16,43H2,1H3
• InChIKey: MBWSGAANBVEGJL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767755) is 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC(=O)N2CCCC12.

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

The InChIKey is MBWSGAANBVEGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N7O2S/c1-2-47(24-12-25(49)48-10-3-5-23(24)48)32-19-11-21(35(39,40)41)27(18-6-7-22(37)30-26(18)20(14-42)31(43)51-30)28(38)29(19)44-33(45-32)50-16-34-8-4-9-46(34)15-17(36)13-34/h6-7,11,17,23-24H,2-5,8-10,12-13,15-16,43H2,1H3.

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

2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 729.75 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).