4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine

C29H32FN7OS — CID 167614657

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 167614657) has the molecular formula C29H32FN7OS and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 167614657
• Molecular Formula: C29H32FN7OS
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)cccc2s1
• InChI: InChI=1S/C29H32FN7OS/c30-22-24(19-4-1-5-21-23(19)33-27(31)39-21)32-13-20-25(22)34-28(38-16-29-8-2-10-37(29)11-3-9-29)35-26(20)36-14-17-6-7-18(12-17)15-36/h1,4-5,13,17-18H,2-3,6-12,14-16H2,(H2,31,33)
• InChIKey: AFGALMRUIKPOLA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine (CID 167614657) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine is Nc1nc2c(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)cccc2s1.

What is the InChIKey of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is AFGALMRUIKPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7OS/c30-22-24(19-4-1-5-21-23(19)33-27(31)39-21)32-13-20-25(22)34-28(38-16-29-8-2-10-37(29)11-3-9-29)35-26(20)36-14-17-6-7-18(12-17)15-36/h1,4-5,13,17-18H,2-3,6-12,14-16H2,(H2,31,33).

What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine?

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 545.69 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167614657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).