About [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 59698685) has the molecular formula C28H32N6O3
and a molecular weight of 500.60 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.
Molecular Properties
| Compound Name | [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol |
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| PubChem CID | 59698685 |
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| Molecular Formula | C28H32N6O3 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.25 |
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| IUPAC Name | [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol |
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| SMILES | COc1cccc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)[nH]2)c1 |
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| InChI | InChI=1S/C28H32N6O3/c1-36-23-9-2-6-20(16-23)27-30-18-26(32-27)25-11-12-29-28(33-25)31-21-7-3-10-24(17-21)37-15-5-14-34-13-4-8-22(34)19-35/h2-3,6-7,9-12,16-18,22,35H,4-5,8,13-15,19H2,1H3,(H,30,32)(H,29,31,33)/t22-/m0/s1 |
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| InChIKey | MYDMEMZWHSSLBP-QFIPXVFZSA-N |
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| XLogP | 4.51 |
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| TPSA | 108.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 4.51 |
| 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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Analyze [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 59698685) is [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is COc1cccc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)[nH]2)c1.
What is the InChIKey of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is MYDMEMZWHSSLBP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-36-23-9-2-6-20(16-23)27-30-18-26(32-27)25-11-12-29-28(33-25)31-21-7-3-10-24(17-21)37-15-5-14-34-13-4-8-22(34)19-35/h2-3,6-7,9-12,16-18,22,35H,4-5,8,13-15,19H2,1H3,(H,30,32)(H,29,31,33)/t22-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 500.60 g/mol, XLogP of 4.51, 11 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-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).