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-methylsulfanylnaphthalen-2-ol

C32H31F2N7OS — CID 167241426

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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-2-ol (PubChem CID 167241426) has the molecular formula C32H31F2N7OS and a molecular weight of 599.71 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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-2-ol
• PubChem CID: 167241426
• Molecular Formula: C32H31F2N7OS
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.23
• 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-methylsulfanylnaphthalen-2-ol
• SMILES: CSc1cccc2cc(O)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H31F2N7OS/c1-43-24-5-2-4-18-12-22(42)13-23(26(18)24)28-27(34)29-30(39-38-28)31(41-17-20-6-7-21(41)15-35-20)37-25(36-29)8-10-32-9-3-11-40(32)16-19(33)14-32/h2,4-5,12-13,19-21,35,42H,3,6-7,9,11,14-17H2,1H3/t19-,20-,21-,32-/m1/s1
• InChIKey: WWPMDGOWOMMWND-PWTDJGLASA-N
• XLogP: 4.68
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-2-ol (CID 167241426) 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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-2-ol is CSc1cccc2cc(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-methylsulfanylnaphthalen-2-ol?

The InChIKey is WWPMDGOWOMMWND-PWTDJGLASA-N. The full InChI is InChI=1S/C32H31F2N7OS/c1-43-24-5-2-4-18-12-22(42)13-23(26(18)24)28-27(34)29-30(39-38-28)31(41-17-20-6-7-21(41)15-35-20)37-25(36-29)8-10-32-9-3-11-40(32)16-19(33)14-32/h2,4-5,12-13,19-21,35,42H,3,6-7,9,11,14-17H2,1H3/t19-,20-,21-,32-/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-methylsulfanylnaphthalen-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-methylsulfanylnaphthalen-2-ol has a molecular weight of 599.71 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylsulfanylnaphthalen-2-ol is sourced from PubChem (CID 167241426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).