About 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine
4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine (PubChem CID 59688973) has the molecular formula C29H34BrN7O2
and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine.
Molecular Properties
| Compound Name | 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine |
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| PubChem CID | 59688973 |
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| Molecular Formula | C29H34BrN7O2 |
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| Molecular Weight | 592.54 g/mol |
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| Exact Mass | 591.20 |
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| IUPAC Name | 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine |
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| SMILES | Cc1ccc(-c2ccccc2OCCCN2CCOCC2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1 |
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| InChI | InChI=1S/C29H34BrN7O2/c1-21-7-8-22(23-5-2-3-6-25(23)39-16-4-9-35-14-17-38-18-15-35)19-24(21)36-10-12-37(13-11-36)29-26-27(30)33-34-28(26)31-20-32-29/h2-3,5-8,19-20H,4,9-18H2,1H3,(H,31,32,33,34) |
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| InChIKey | MFCRUXWKACGBRB-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 82.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.54 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine (CID 59688973) is 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine is Cc1ccc(-c2ccccc2OCCCN2CCOCC2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?
The InChIKey is MFCRUXWKACGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN7O2/c1-21-7-8-22(23-5-2-3-6-25(23)39-16-4-9-35-14-17-38-18-15-35)19-24(21)36-10-12-37(13-11-36)29-26-27(30)33-34-28(26)31-20-32-29/h2-3,5-8,19-20H,4,9-18H2,1H3,(H,31,32,33,34).
What are the key properties of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?
4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine has a molecular weight of 592.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine is sourced from PubChem (CID 59688973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).