About 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine
4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine (PubChem CID 143573047) has the molecular formula C64H61N19OS
and a molecular weight of 1144.39 g/mol. Its IUPAC name is 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine.
Molecular Properties
| Compound Name | 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine |
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| PubChem CID | 143573047 |
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| Molecular Formula | C64H61N19OS |
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| Molecular Weight | 1144.39 g/mol |
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| Exact Mass | 1143.50 |
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| IUPAC Name | 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine |
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| SMILES | c1ccc(Sc2cc(N3CCN(c4ncccn4)CC3)nnc2-c2ccc(-c3cc(N4CCN(c5ncccn5)CC4c4cnc(N5CCN(c6nnc(-c7ccccc7)cc6N6CCOCC6)CC5)nc4)nnc3-c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C64H61N19OS/c1-4-12-47(13-5-1)53-41-54(77-36-38-84-39-37-77)61(76-71-53)79-28-32-81(33-29-79)64-69-43-50(44-70-64)55-45-82(63-67-24-11-25-68-63)34-35-83(55)58-40-52(59(74-73-58)48-14-6-2-7-15-48)46-18-20-49(21-19-46)60-56(85-51-16-8-3-9-17-51)42-57(72-75-60)78-26-30-80(31-27-78)62-65-22-10-23-66-62/h1-25,40-44,55H,26-39,45H2 |
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| InChIKey | LGSXSDCPRVOAEB-UHFFFAOYSA-N |
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| XLogP | 8.80 |
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| TPSA | 186.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 85 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1144.39 |
| LogP ≤ 5 | 8.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Analyze 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine?
The IUPAC name of 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine (CID 143573047) is 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine.
What is the SMILES notation for 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine?
The canonical SMILES for 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine is c1ccc(Sc2cc(N3CCN(c4ncccn4)CC3)nnc2-c2ccc(-c3cc(N4CCN(c5ncccn5)CC4c4cnc(N5CCN(c6nnc(-c7ccccc7)cc6N6CCOCC6)CC5)nc4)nnc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine?
The InChIKey is LGSXSDCPRVOAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61N19OS/c1-4-12-47(13-5-1)53-41-54(77-36-38-84-39-37-77)61(76-71-53)79-28-32-81(33-29-79)64-69-43-50(44-70-64)55-45-82(63-67-24-11-25-68-63)34-35-83(55)58-40-52(59(74-73-58)48-14-6-2-7-15-48)46-18-20-49(21-19-46)60-56(85-51-16-8-3-9-17-51)42-57(72-75-60)78-26-30-80(31-27-78)62-65-22-10-23-66-62/h1-25,40-44,55H,26-39,45H2.
What are the key properties of 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine?
4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine has a molecular weight of 1144.39 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-phenyl-3-[4-[5-[1-[6-phenyl-5-[4-[4-phenylsulfanyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyridazin-3-yl]-4-pyrimidin-2-ylpiperazin-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyridazin-4-yl]morpholine is sourced from PubChem (CID 143573047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).