About 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine (PubChem CID 87761180) has the molecular formula C28H29BrN8O
and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine.
Molecular Properties
| Compound Name | 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine |
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| PubChem CID | 87761180 |
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| Molecular Formula | C28H29BrN8O |
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| Molecular Weight | 573.50 g/mol |
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| Exact Mass | 572.16 |
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| IUPAC Name | 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine |
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| SMILES | Brc1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)cn1 |
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| InChI | InChI=1S/C28H29BrN8O/c29-25-4-1-19(16-31-25)18-35-9-6-22(7-10-35)37-28-23(17-32-37)27(36-11-13-38-14-12-36)33-26(34-28)21-2-3-24-20(15-21)5-8-30-24/h1-5,8,15-17,22,30H,6-7,9-14,18H2 |
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| InChIKey | HZPWISVSBAIXNH-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 87.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.50 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine (CID 87761180) is 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine is Brc1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)cn1.
What is the InChIKey of 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is HZPWISVSBAIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN8O/c29-25-4-1-19(16-31-25)18-35-9-6-22(7-10-35)37-28-23(17-32-37)27(36-11-13-38-14-12-36)33-26(34-28)21-2-3-24-20(15-21)5-8-30-24/h1-5,8,15-17,22,30H,6-7,9-14,18H2.
What are the key properties of 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 573.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 87761180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).