About 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine
4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine (PubChem CID 135497867) has the molecular formula C29H27N7O2
and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine.
Molecular Properties
| Compound Name | 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine |
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| PubChem CID | 135497867 |
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| Molecular Formula | C29H27N7O2 |
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| Molecular Weight | 505.58 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine |
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| SMILES | c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(COCCN7CCOCC7)cccc6[nH]5)c4c3)cncc2c1 |
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| InChI | InChI=1S/C29H27N7O2/c1-2-6-22-19(4-1)15-30-17-24(22)21-14-23-27(34-35-28(23)31-16-21)29-32-25-7-3-5-20(26(25)33-29)18-38-13-10-36-8-11-37-12-9-36/h1-7,14-17H,8-13,18H2,(H,32,33)(H,31,34,35) |
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| InChIKey | VRAKOGSZPPWMQA-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 104.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 505.58 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine (CID 135497867) is 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine is c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(COCCN7CCOCC7)cccc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine?
The InChIKey is VRAKOGSZPPWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-2-6-22-19(4-1)15-30-17-24(22)21-14-23-27(34-35-28(23)31-16-21)29-32-25-7-3-5-20(26(25)33-29)18-38-13-10-36-8-11-37-12-9-36/h1-7,14-17H,8-13,18H2,(H,32,33)(H,31,34,35).
What are the key properties of 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine?
4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine has a molecular weight of 505.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine is sourced from PubChem (CID 135497867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).