About [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride
[(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride (PubChem CID 140767291) has the molecular formula C17H26Cl3FN8O2
and a molecular weight of 499.81 g/mol. Its IUPAC name is [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride.
Molecular Properties
| Compound Name | [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride |
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| PubChem CID | 140767291 |
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| Molecular Formula | C17H26Cl3FN8O2 |
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| Molecular Weight | 499.81 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride |
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| SMILES | Cl.Cl.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCNC3)c2F)cn1 |
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| InChI | InChI=1S/C17H23FN8O2.3ClH/c18-12-13(11-7-21-15(19)22-8-11)23-16(26-3-5-28-6-4-26)24-14(12)25-17(10-27)1-2-20-9-17;;;/h7-8,20,27H,1-6,9-10H2,(H2,19,21,22)(H,23,24,25);3*1H/t17-;;;/m0.../s1 |
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| InChIKey | OIHCTFKAHJDYFA-FCQHKQNSSA-N |
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| XLogP | 0.89 |
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| TPSA | 134.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 499.81 |
| LogP ≤ 5 | 0.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?
The IUPAC name of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride (CID 140767291) is [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride.
What is the SMILES notation for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?
The canonical SMILES for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride is Cl.Cl.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCNC3)c2F)cn1.
What is the InChIKey of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?
The InChIKey is OIHCTFKAHJDYFA-FCQHKQNSSA-N. The full InChI is InChI=1S/C17H23FN8O2.3ClH/c18-12-13(11-7-21-15(19)22-8-11)23-16(26-3-5-28-6-4-26)24-14(12)25-17(10-27)1-2-20-9-17;;;/h7-8,20,27H,1-6,9-10H2,(H2,19,21,22)(H,23,24,25);3*1H/t17-;;;/m0.../s1.
What are the key properties of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?
[(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride has a molecular weight of 499.81 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride is sourced from PubChem (CID 140767291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).