About [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 59698683) has the molecular formula C26H29N7O2
and a molecular weight of 471.57 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.
Molecular Properties
| Compound Name | [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol |
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| PubChem CID | 59698683 |
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| Molecular Formula | C26H29N7O2 |
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| Molecular Weight | 471.57 g/mol |
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| Exact Mass | 471.24 |
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| IUPAC Name | [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol |
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| SMILES | OC[C@@H]1CCCN1CCCOc1cccc(Nc2nccc(-c3cnc(-c4cccnc4)[nH]3)n2)c1 |
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| InChI | InChI=1S/C26H29N7O2/c34-18-21-7-3-12-33(21)13-4-14-35-22-8-1-6-20(15-22)30-26-28-11-9-23(32-26)24-17-29-25(31-24)19-5-2-10-27-16-19/h1-2,5-6,8-11,15-17,21,34H,3-4,7,12-14,18H2,(H,29,31)(H,28,30,32)/t21-/m0/s1 |
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| InChIKey | BOTRIZTWPRHUPS-NRFANRHFSA-N |
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| XLogP | 3.90 |
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| TPSA | 112.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.57 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 59698683) is [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCCOc1cccc(Nc2nccc(-c3cnc(-c4cccnc4)[nH]3)n2)c1.
What is the InChIKey of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is BOTRIZTWPRHUPS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N7O2/c34-18-21-7-3-12-33(21)13-4-14-35-22-8-1-6-20(15-22)30-26-28-11-9-23(32-26)24-17-29-25(31-24)19-5-2-10-27-16-19/h1-2,5-6,8-11,15-17,21,34H,3-4,7,12-14,18H2,(H,29,31)(H,28,30,32)/t21-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 471.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[3-[[4-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59698683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).