4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine

C33H31FN8 — CID 167241446

About 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine (PubChem CID 167241446) has the molecular formula C33H31FN8 and a molecular weight of 558.67 g/mol. Its IUPAC name is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine
• PubChem CID: 167241446
• Molecular Formula: C33H31FN8
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.27
• IUPAC Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine
• SMILES: C#Cc1cccc2cc(N)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#CC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H31FN8/c1-2-20-6-3-7-21-16-22(35)17-25(27(20)21)29-28(34)30-31(40-39-29)32(42-19-23-8-9-24(42)18-36-23)38-26(37-30)10-13-33-11-4-14-41(33)15-5-12-33/h1,3,6-7,16-17,23-24,36H,4-5,8-9,11-12,14-15,18-19,35H2/t23-,24-/m1/s1
• InChIKey: RRUWLGCNWPJMNI-DNQXCXABSA-N
• XLogP: 3.86
• TPSA: 96.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine?

The IUPAC name of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine (CID 167241446) is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine.

What is the SMILES notation for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine?

The canonical SMILES for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine is C#Cc1cccc2cc(N)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#CC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine?

The InChIKey is RRUWLGCNWPJMNI-DNQXCXABSA-N. The full InChI is InChI=1S/C33H31FN8/c1-2-20-6-3-7-21-16-22(35)17-25(27(20)21)29-28(34)30-31(40-39-29)32(42-19-23-8-9-24(42)18-36-23)38-26(37-30)10-13-33-11-4-14-41(33)15-5-12-33/h1,3,6-7,16-17,23-24,36H,4-5,8-9,11-12,14-15,18-19,35H2/t23-,24-/m1/s1.

What are the key properties of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine?

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine has a molecular weight of 558.67 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-amine is sourced from PubChem (CID 167241446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).