2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

C33H33ClF5N7OS — CID 177213095

About 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 177213095) has the molecular formula C33H33ClF5N7OS and a molecular weight of 706.19 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 177213095
• Molecular Formula: C33H33ClF5N7OS
• Molecular Weight: 706.19 g/mol
• Exact Mass: 705.21
• IUPAC Name: 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: CC.N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H27ClF5N7OS.C2H6/c32-20-9-18-26(25(37)24(20)17-2-3-21(34)27-23(17)19(11-38)28(39)46-27)41-30(45-14-31-4-1-6-44(31)12-15(33)10-31)42-29(18)43-7-5-40-16(13-43)8-22(35)36;1-2/h2-3,8-9,15-16,40H,1,4-7,10,12-14,39H2;1-2H3/t15-,16?,31?;/m1./s1
• InChIKey: PEIYYUXPNYVDBW-FAKLLXFCSA-N
• XLogP: 7.44
• 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	706.19
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (CID 177213095) is 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

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

The canonical SMILES for 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is CC.N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is PEIYYUXPNYVDBW-FAKLLXFCSA-N. The full InChI is InChI=1S/C31H27ClF5N7OS.C2H6/c32-20-9-18-26(25(37)24(20)17-2-3-21(34)27-23(17)19(11-38)28(39)46-27)41-30(45-14-31-4-1-6-44(31)12-15(33)10-31)42-29(18)43-7-5-40-16(13-43)8-22(35)36;1-2/h2-3,8-9,15-16,40H,1,4-7,10,12-14,39H2;1-2H3/t15-,16?,31?;/m1./s1.

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

2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 706.19 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 177213095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).