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

C31H29F4N7OS — CID 177213028

About 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177213028) has the molecular formula C31H29F4N7OS and a molecular weight of 623.68 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)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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177213028
• Molecular Formula: C31H29F4N7OS
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.21
• 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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3ccc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C31H29F4N7OS/c32-22-6-5-18(24-21(14-36)28(37)44-27(22)24)19-3-4-20-26(25(19)35)39-30(43-16-31-7-1-10-42(31)11-2-8-31)40-29(20)41-12-9-38-17(15-41)13-23(33)34/h3-6,13,17,38H,1-2,7-12,15-16,37H2
• InChIKey: ADMQLKVSJAAFNI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	5.81
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)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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177213028) is 2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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)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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3ccc4c(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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ADMQLKVSJAAFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7OS/c32-22-6-5-18(24-21(14-36)28(37)44-27(22)24)19-3-4-20-26(25(19)35)39-30(43-16-31-7-1-10-42(31)11-2-8-31)40-29(20)41-12-9-38-17(15-41)13-23(33)34/h3-6,13,17,38H,1-2,7-12,15-16,37H2.

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)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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 623.68 g/mol, XLogP of 5.81, 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)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177213028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).