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

C35H37F6N7OS — CID 177213413

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

2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 177213413) has the molecular formula C35H37F6N7OS and a molecular weight of 717.78 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 177213413
• Molecular Formula: C35H37F6N7OS
• Molecular Weight: 717.78 g/mol
• Exact Mass: 717.27
• IUPAC Name: 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane
• SMILES: CC.CC1(C=C(F)F)CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1
• InChI: InChI=1S/C33H31F6N7OS.C2H6/c1-31(14-23(34)35)16-45(12-9-42-31)29-19-13-21(33(37,38)39)25(18-5-2-6-22-24(18)20(15-40)28(41)48-22)26(36)27(19)43-30(44-29)47-17-32-7-3-10-46(32)11-4-8-32;1-2/h2,5-6,13-14,42H,3-4,7-12,16-17,41H2,1H3;1-2H3
• InChIKey: INSANDNDPZQQNP-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.78
LogP ≤ 5	8.11
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)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane (CID 177213413) is 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane.

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

The canonical SMILES for 2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane is CC.CC1(C=C(F)F)CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1.

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

The InChIKey is INSANDNDPZQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N7OS.C2H6/c1-31(14-23(34)35)16-45(12-9-42-31)29-19-13-21(33(37,38)39)25(18-5-2-6-22-24(18)20(15-40)28(41)48-22)26(36)27(19)43-30(44-29)47-17-32-7-3-10-46(32)11-4-8-32;1-2/h2,5-6,13-14,42H,3-4,7-12,16-17,41H2,1H3;1-2H3.

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

2-amino-4-[4-[3-(2,2-difluoroethenyl)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 717.78 g/mol, XLogP of 8.11, 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)-3-methylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 177213413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).