About 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol
2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol (PubChem CID 138578202) has the molecular formula C30H23N7OS
and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol.
Molecular Properties
| Compound Name | 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol |
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| PubChem CID | 138578202 |
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| Molecular Formula | C30H23N7OS |
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| Molecular Weight | 529.63 g/mol |
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| Exact Mass | 529.17 |
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| IUPAC Name | 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol |
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| SMILES | OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1 |
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| InChI | InChI=1S/C30H23N7OS/c38-27(12-18-6-2-1-3-7-18)33-20-13-19(15-31-16-20)24-14-22-25(17-32-24)36-37-29(22)30-34-23-9-4-8-21(28(23)35-30)26-10-5-11-39-26/h1-11,13-17,27,33,38H,12H2,(H,34,35)(H,36,37) |
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| InChIKey | PAKWUCTZOHDXAD-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 115.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.63 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol?
The IUPAC name of 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol (CID 138578202) is 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol?
The canonical SMILES for 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol is OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol?
The InChIKey is PAKWUCTZOHDXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7OS/c38-27(12-18-6-2-1-3-7-18)33-20-13-19(15-31-16-20)24-14-22-25(17-32-24)36-37-29(22)30-34-23-9-4-8-21(28(23)35-30)26-10-5-11-39-26/h1-11,13-17,27,33,38H,12H2,(H,34,35)(H,36,37).
What are the key properties of 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol?
2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol has a molecular weight of 529.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 138578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).