2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H28F7N7OS — CID 177213407

About 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177213407) has the molecular formula C32H28F7N7OS and a molecular weight of 691.68 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177213407
• Molecular Formula: C32H28F7N7OS
• Molecular Weight: 691.68 g/mol
• Exact Mass: 691.20
• IUPAC Name: 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C32H28F7N7OS/c33-21-4-3-17(23-19(13-40)28(41)48-27(21)23)24-20(32(37,38)39)12-18-26(25(24)36)43-30(47-15-31-5-1-8-46(31)9-2-6-31)44-29(18)45-10-7-42-16(14-45)11-22(34)35/h3-4,11-12,16,42H,1-2,5-10,14-15,41H2
• InChIKey: MDCSUHKWXDCWEM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177213407) is 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is MDCSUHKWXDCWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F7N7OS/c33-21-4-3-17(23-19(13-40)28(41)48-27(21)23)24-20(32(37,38)39)12-18-26(25(24)36)43-30(47-15-31-5-1-8-46(31)9-2-6-31)44-29(18)45-10-7-42-16(14-45)11-22(34)35/h3-4,11-12,16,42H,1-2,5-10,14-15,41H2.

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

2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 691.68 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177213407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).