2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone

C33H34F2N8O3S — CID 164903852

About 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone (PubChem CID 164903852) has the molecular formula C33H34F2N8O3S and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone
• PubChem CID: 164903852
• Molecular Formula: C33H34F2N8O3S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.24
• IUPAC Name: 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone
• SMILES: CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(-c3ccoc3)cc12)C1CN(C(=O)CN)C1
• InChI: InChI=1S/C33H34F2N8O3S/c1-41(19-14-42(15-19)24(44)13-36)30-22-12-21(18-6-11-45-16-18)25(20-4-5-23(34)29-28(20)38-31(37)47-29)26(35)27(22)39-32(40-30)46-17-33-7-2-9-43(33)10-3-8-33/h4-6,11-12,16,19H,2-3,7-10,13-15,17,36H2,1H3,(H2,37,38)
• InChIKey: HOVSCANPDBUOJQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone (CID 164903852) is 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone is CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(-c3ccoc3)cc12)C1CN(C(=O)CN)C1.

What is the InChIKey of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone?

The InChIKey is HOVSCANPDBUOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O3S/c1-41(19-14-42(15-19)24(44)13-36)30-22-12-21(18-6-11-45-16-18)25(20-4-5-23(34)29-28(20)38-31(37)47-29)26(35)27(22)39-32(40-30)46-17-33-7-2-9-43(33)10-3-8-33/h4-6,11-12,16,19H,2-3,7-10,13-15,17,36H2,1H3,(H2,37,38).

What are the key properties of 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone?

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone has a molecular weight of 660.75 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone is sourced from PubChem (CID 164903852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).