About 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine
4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine (PubChem CID 143226015) has the molecular formula C40H45N11O3
and a molecular weight of 727.87 g/mol. Its IUPAC name is 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine.
Molecular Properties
| Compound Name | 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine |
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| PubChem CID | 143226015 |
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| Molecular Formula | C40H45N11O3 |
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| Molecular Weight | 727.87 g/mol |
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| Exact Mass | 727.37 |
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| IUPAC Name | 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine |
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| SMILES | c1ccc(-c2cc(N3CCOCC3)c(N3CCN(c4ncc(-c5ccc(-c6cc(N7CCOCC7)c(N7CCOCC7)nn6)cc5)cn4)CC3)nn2)cc1 |
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| InChI | InChI=1S/C40H45N11O3/c1-2-4-31(5-3-1)34-26-36(47-14-20-52-21-15-47)38(45-43-34)49-10-12-51(13-11-49)40-41-28-33(29-42-40)30-6-8-32(9-7-30)35-27-37(48-16-22-53-23-17-48)39(46-44-35)50-18-24-54-25-19-50/h1-9,26-29H,10-25H2 |
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| InChIKey | IYPCMZRODZMMCA-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 121.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.87 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine?
The IUPAC name of 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine (CID 143226015) is 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine.
What is the SMILES notation for 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine?
The canonical SMILES for 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine is c1ccc(-c2cc(N3CCOCC3)c(N3CCN(c4ncc(-c5ccc(-c6cc(N7CCOCC7)c(N7CCOCC7)nn6)cc5)cn4)CC3)nn2)cc1.
What is the InChIKey of 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine?
The InChIKey is IYPCMZRODZMMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11O3/c1-2-4-31(5-3-1)34-26-36(47-14-20-52-21-15-47)38(45-43-34)49-10-12-51(13-11-49)40-41-28-33(29-42-40)30-6-8-32(9-7-30)35-27-37(48-16-22-53-23-17-48)39(46-44-35)50-18-24-54-25-19-50/h1-9,26-29H,10-25H2.
What are the key properties of 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine?
4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine has a molecular weight of 727.87 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-[4-(5,6-dimorpholin-4-ylpyridazin-3-yl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-6-phenylpyridazin-4-yl]morpholine is sourced from PubChem (CID 143226015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).