2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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 170768223

About 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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 170768223) has the molecular formula C35H33F6N7O2S and a molecular weight of 729.75 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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: 170768223
• Molecular Formula: C35H33F6N7O2S
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.23
• IUPAC Name: 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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)C1CC2CCC(=O)N2C1
• InChI: InChI=1S/C35H33F6N7O2S/c1-2-47(19-10-18-4-7-25(49)48(18)15-19)32-21-11-23(35(39,40)41)27(20-5-6-24(37)30-26(20)22(13-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-3-9-46(34)14-17(36)12-34/h5-6,11,17-19H,2-4,7-10,12,14-16,43H2,1H3
• InChIKey: NREKWWKTAOCSFS-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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 170768223) is 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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)C1CC2CCC(=O)N2C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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 NREKWWKTAOCSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N7O2S/c1-2-47(19-10-18-4-7-25(49)48(18)15-19)32-21-11-23(35(39,40)41)27(20-5-6-24(37)30-26(20)22(13-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-3-9-46(34)14-17(36)12-34/h5-6,11,17-19H,2-4,7-10,12,14-16,43H2,1H3.

What are the key properties of 2-amino-4-[4-[ethyl-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-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 170768223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).