About phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137291838) has the molecular formula C29H21N7OS
and a molecular weight of 515.60 g/mol. Its IUPAC name is phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.
Molecular Properties
| Compound Name | phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol |
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| PubChem CID | 137291838 |
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| Molecular Formula | C29H21N7OS |
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| Molecular Weight | 515.60 g/mol |
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| Exact Mass | 515.15 |
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| IUPAC Name | phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol |
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| SMILES | OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1)c1ccccc1 |
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| InChI | InChI=1S/C29H21N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-16,29,32,37H,(H,33,34)(H,35,36) |
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| InChIKey | SCNBRLKKLPRJMB-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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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 | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.60 |
| LogP ≤ 5 | 6.39 |
| 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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Frequently Asked Questions
What is the IUPAC name of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137291838) is phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cccc5[nH]4)n[nH]c3cn2)c1)c1ccccc1.
What is the InChIKey of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is SCNBRLKKLPRJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-16,29,32,37H,(H,33,34)(H,35,36).
What are the key properties of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 515.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).