4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C32H35F2N7O2 — CID 167241401

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 167241401) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 167241401
• Molecular Formula: C32H35F2N7O2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.28
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nnc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C32H35F2N7O2/c1-2-22-24(33)8-5-18-13-21(42)14-23(25(18)22)27-26(34)28-29(39-38-27)30(40-15-19-6-7-20(16-40)35-19)37-31(36-28)43-17-32-9-3-11-41(32)12-4-10-32/h5,8,13-14,19-20,35,42H,2-4,6-7,9-12,15-17H2,1H3
• InChIKey: YETABUAHHZISRF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 167241401) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3nnc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is YETABUAHHZISRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-2-22-24(33)8-5-18-13-21(42)14-23(25(18)22)27-26(34)28-29(39-38-27)30(40-15-19-6-7-20(16-40)35-19)37-31(36-28)43-17-32-9-3-11-41(32)12-4-10-32/h5,8,13-14,19-20,35,42H,2-4,6-7,9-12,15-17H2,1H3.

What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 587.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167241401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).