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

C33H29F2N7O — CID 167241424

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

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167241424) has the molecular formula C33H29F2N7O and a molecular weight of 577.64 g/mol. Its IUPAC name is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167241424
• Molecular Formula: C33H29F2N7O
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.24
• IUPAC Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H29F2N7O/c1-2-19-5-3-6-20-13-24(43)14-25(27(19)20)29-28(35)30-31(40-39-29)32(42-18-22-7-8-23(42)16-36-22)38-26(37-30)9-11-33-10-4-12-41(33)17-21(34)15-33/h1,3,5-6,13-14,21-23,36,43H,4,7-8,10,12,15-18H2/t21-,22-,23-,33-/m1/s1
• InChIKey: YIDDEJLSGJONDC-HJNPEOPZSA-N
• XLogP: 3.93
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol (CID 167241424) is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol.

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

The canonical SMILES for 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is YIDDEJLSGJONDC-HJNPEOPZSA-N. The full InChI is InChI=1S/C33H29F2N7O/c1-2-19-5-3-6-20-13-24(43)14-25(27(19)20)29-28(35)30-31(40-39-29)32(42-18-22-7-8-23(42)16-36-22)38-26(37-30)9-11-33-10-4-12-41(33)17-21(34)15-33/h1,3,5-6,13-14,21-23,36,43H,4,7-8,10,12,15-18H2/t21-,22-,23-,33-/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-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol?

4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 577.64 g/mol, XLogP of 3.93, 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-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).