About 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 15985639) has the molecular formula C28H35N7O3
and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.
Molecular Properties
| Compound Name | 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol |
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| PubChem CID | 15985639 |
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| Molecular Formula | C28H35N7O3 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.28 |
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| IUPAC Name | 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol |
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| SMILES | OCCc1ncccc1NCc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1 |
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| InChI | InChI=1S/C28H35N7O3/c36-15-8-23-22(4-1-9-29-23)32-19-21-6-7-24-26(18-21)35(20-25-27(37)5-2-10-30-25)28(33-24)31-11-3-12-34-13-16-38-17-14-34/h1-2,4-7,9-10,18,32,36-37H,3,8,11-17,19-20H2,(H,31,33) |
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| InChIKey | VDEFEMHODBHDFZ-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 120.59 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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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 | 517.63 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (CID 15985639) is 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is OCCc1ncccc1NCc1ccc2nc(NCCCN3CCOCC3)n(Cc3ncccc3O)c2c1.
What is the InChIKey of 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is VDEFEMHODBHDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c36-15-8-23-22(4-1-9-29-23)32-19-21-6-7-24-26(18-21)35(20-25-27(37)5-2-10-30-25)28(33-24)31-11-3-12-34-13-16-38-17-14-34/h1-2,4-7,9-10,18,32,36-37H,3,8,11-17,19-20H2,(H,31,33).
What are the key properties of 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 517.63 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[2-(2-hydroxyethyl)-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 15985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).