4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

C29H33FN8O3 — CID 162743264

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (PubChem CID 162743264) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• PubChem CID: 162743264
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• SMILES: COc1nc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2cc1-c1ccc(F)c2oc(N)nc12
• InChI: InChI=1S/C29H33FN8O3/c1-39-26-19(18-6-7-20(30)24-22(18)35-27(31)41-24)12-21-23(34-26)25(37-13-16-4-5-17(14-37)32-16)36-28(33-21)40-15-29-8-2-10-38(29)11-3-9-29/h6-7,12,16-17,32H,2-5,8-11,13-15H2,1H3,(H2,31,35)
• InChIKey: AEHFHKCHWXHJAX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (CID 162743264) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is COc1nc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2cc1-c1ccc(F)c2oc(N)nc12.

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

The InChIKey is AEHFHKCHWXHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-39-26-19(18-6-7-20(30)24-22(18)35-27(31)41-24)12-21-23(34-26)25(37-13-16-4-5-17(14-37)32-16)36-28(33-21)40-15-29-8-2-10-38(29)11-3-9-29/h6-7,12,16-17,32H,2-5,8-11,13-15H2,1H3,(H2,31,35).

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 560.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methoxypyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162743264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).