4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H28F5N7OS — CID 177213361

About 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 177213361) has the molecular formula C29H28F5N7OS and a molecular weight of 617.65 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 177213361
• Molecular Formula: C29H28F5N7OS
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.20
• IUPAC Name: 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(F)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C29H28F5N7OS/c30-18-4-3-16(24-25(18)43-27(35)37-24)21-19(31)12-17-23(22(21)34)38-28(42-14-29-5-1-8-41(29)9-2-6-29)39-26(17)40-10-7-36-15(13-40)11-20(32)33/h3-4,11-12,15,36H,1-2,5-10,13-14H2,(H2,35,37)
• InChIKey: UVGLHMUVVBJVCT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 177213361) is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(F)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is UVGLHMUVVBJVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N7OS/c30-18-4-3-16(24-25(18)43-27(35)37-24)21-19(31)12-17-23(22(21)34)38-28(42-14-29-5-1-8-41(29)9-2-6-29)39-26(17)40-10-7-36-15(13-40)11-20(32)33/h3-4,11-12,15,36H,1-2,5-10,13-14H2,(H2,35,37).

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

4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 617.65 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177213361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).