About (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
(2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 118364799) has the molecular formula C29H32FN11O3
and a molecular weight of 601.65 g/mol. Its IUPAC name is (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
Molecular Properties
| Compound Name | (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine |
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| PubChem CID | 118364799 |
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| Molecular Formula | C29H32FN11O3 |
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| Molecular Weight | 601.65 g/mol |
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| Exact Mass | 601.27 |
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| IUPAC Name | (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine |
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| SMILES | Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6ccc(OCCN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1 |
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| InChI | InChI=1S/C29H32FN11O3/c1-38-17-22(15-34-38)25-16-31-27-28(35-25)41(37-36-27)19-23-18-40(7-11-43-23)29-32-13-21(14-33-29)20-2-3-26(24(30)12-20)44-10-6-39-4-8-42-9-5-39/h2-3,12-17,23H,4-11,18-19H2,1H3/t23-/m0/s1 |
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| InChIKey | OOJTWYQBPMINTM-QHCPKHFHSA-N |
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| XLogP | 1.83 |
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| TPSA | 134.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.65 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The IUPAC name of (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 118364799) is (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
What is the SMILES notation for (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The canonical SMILES for (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6ccc(OCCN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1.
What is the InChIKey of (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The InChIKey is OOJTWYQBPMINTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32FN11O3/c1-38-17-22(15-34-38)25-16-31-27-28(35-25)41(37-36-27)19-23-18-40(7-11-43-23)29-32-13-21(14-33-29)20-2-3-26(24(30)12-20)44-10-6-39-4-8-42-9-5-39/h2-3,12-17,23H,4-11,18-19H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
(2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 601.65 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 118364799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).