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]azetidine-1-carboxamide

C32H32F2N8O3S — CID 164903815

About 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]azetidine-1-carboxamide

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]azetidine-1-carboxamide (PubChem CID 164903815) has the molecular formula C32H32F2N8O3S and a molecular weight of 646.72 g/mol. Its IUPAC name is 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]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 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]azetidine-1-carboxamide
• PubChem CID: 164903815
• Molecular Formula: C32H32F2N8O3S
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.23
• IUPAC Name: 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]azetidine-1-carboxamide
• SMILES: CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(-c3ccoc3)cc12)C1CN(C(N)=O)C1
• InChI: InChI=1S/C32H32F2N8O3S/c1-40(18-13-41(14-18)30(36)43)28-21-12-20(17-6-11-44-15-17)23(19-4-5-22(33)27-26(19)37-29(35)46-27)24(34)25(21)38-31(39-28)45-16-32-7-2-9-42(32)10-3-8-32/h4-6,11-12,15,18H,2-3,7-10,13-14,16H2,1H3,(H2,35,37)(H2,36,43)
• InChIKey: YMEPWWASZOPYQV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]azetidine-1-carboxamide?

The IUPAC name of 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]azetidine-1-carboxamide (CID 164903815) is 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]azetidine-1-carboxamide.

What is the SMILES notation for 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]azetidine-1-carboxamide?

The canonical SMILES for 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]azetidine-1-carboxamide is CN(c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(-c3ccoc3)cc12)C1CN(C(N)=O)C1.

What is the InChIKey of 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]azetidine-1-carboxamide?

The InChIKey is YMEPWWASZOPYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O3S/c1-40(18-13-41(14-18)30(36)43)28-21-12-20(17-6-11-44-15-17)23(19-4-5-22(33)27-26(19)37-29(35)46-27)24(34)25(21)38-31(39-28)45-16-32-7-2-9-42(32)10-3-8-32/h4-6,11-12,15,18H,2-3,7-10,13-14,16H2,1H3,(H2,35,37)(H2,36,43).

What are the key properties of 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]azetidine-1-carboxamide?

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]azetidine-1-carboxamide has a molecular weight of 646.72 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]azetidine-1-carboxamide is sourced from PubChem (CID 164903815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).