4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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

C31H29F2N7OS — CID 167240773

About 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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 167240773) has the molecular formula C31H29F2N7OS and a molecular weight of 585.68 g/mol. Its IUPAC name is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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: 167240773
• Molecular Formula: C31H29F2N7OS
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.21
• IUPAC Name: 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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]6C[C@@H]5CN6)nc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H29F2N7OS/c1-42-23-5-2-4-17-10-21(41)12-22(25(17)23)27-26(33)28-29(38-37-27)30(40-16-19-11-20(40)14-34-19)36-24(35-28)6-8-31-7-3-9-39(31)15-18(32)13-31/h2,4-5,10,12,18-20,34,41H,3,7,9,11,13-16H2,1H3/t18-,19-,20-,31-/m1/s1
• InChIKey: CKOMYDVCPKNMSP-UOEVPCCDSA-N
• XLogP: 4.28
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.28
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[2.2.1]heptan-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[2.2.1]heptan-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 167240773) is 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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[2.2.1]heptan-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]6C[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[2.2.1]heptan-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 CKOMYDVCPKNMSP-UOEVPCCDSA-N. The full InChI is InChI=1S/C31H29F2N7OS/c1-42-23-5-2-4-17-10-21(41)12-22(25(17)23)27-26(33)28-29(38-37-27)30(40-16-19-11-20(40)14-34-19)36-24(35-28)6-8-31-7-3-9-39(31)15-18(32)13-31/h2,4-5,10,12,18-20,34,41H,3,7,9,11,13-16H2,1H3/t18-,19-,20-,31-/m1/s1.

What are the key properties of 4-[8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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 585.68 g/mol, XLogP of 4.28, 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[2.2.1]heptan-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 167240773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).