About [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
[[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137291835) has the molecular formula C30H23N7OS
and a molecular weight of 529.63 g/mol. Its IUPAC name is [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.
Molecular Properties
| Compound Name | [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| PubChem CID | 137291835 |
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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 | [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| SMILES | Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1 |
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| InChI | InChI=1S/C30H23N7OS/c1-17-10-11-26(39-17)21-8-5-9-23-27(21)35-29(34-23)28-22-13-24(32-16-25(22)36-37-28)19-12-20(15-31-14-19)33-30(38)18-6-3-2-4-7-18/h2-16,30,33,38H,1H3,(H,34,35)(H,36,37) |
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| InChIKey | WWTGLBLIAIGJSM-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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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 | 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 | 6.70 |
| 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 [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137291835) is [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1.
What is the InChIKey of [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is WWTGLBLIAIGJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7OS/c1-17-10-11-26(39-17)21-8-5-9-23-27(21)35-29(34-23)28-22-13-24(32-16-25(22)36-37-28)19-12-20(15-31-14-19)33-30(38)18-6-3-2-4-7-18/h2-16,30,33,38H,1H3,(H,34,35)(H,36,37).
What are the key properties of [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 529.63 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137291835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).