About (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride (PubChem CID 118364744) has the molecular formula C25H30ClN13O
and a molecular weight of 564.06 g/mol. Its IUPAC name is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride.
Molecular Properties
| Compound Name | (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride |
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| PubChem CID | 118364744 |
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| Molecular Formula | C25H30ClN13O |
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| Molecular Weight | 564.06 g/mol |
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| Exact Mass | 563.24 |
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| IUPAC Name | (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride |
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| SMILES | Cl.Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(C7CCNCC7)c6)cn5)CCO4)c3n2)cn1 |
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| InChI | InChI=1S/C25H29N13O.ClH/c1-35-13-19(11-30-35)22-12-27-23-24(32-22)38(34-33-23)16-21-15-36(6-7-39-21)25-28-8-17(9-29-25)18-10-31-37(14-18)20-2-4-26-5-3-20;/h8-14,20-21,26H,2-7,15-16H2,1H3;1H/t21-;/m0./s1 |
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| InChIKey | VTCKLKIPONTNRS-BOXHHOBZSA-N |
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| XLogP | 1.53 |
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| TPSA | 142.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.06 |
| LogP ≤ 5 | 1.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride?
The IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride (CID 118364744) is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride.
What is the SMILES notation for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride?
The canonical SMILES for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride is Cl.Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(C7CCNCC7)c6)cn5)CCO4)c3n2)cn1.
What is the InChIKey of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride?
The InChIKey is VTCKLKIPONTNRS-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H29N13O.ClH/c1-35-13-19(11-30-35)22-12-27-23-24(32-22)38(34-33-23)16-21-15-36(6-7-39-21)25-28-8-17(9-29-25)18-10-31-37(14-18)20-2-4-26-5-3-20;/h8-14,20-21,26H,2-7,15-16H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride?
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride has a molecular weight of 564.06 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride is sourced from PubChem (CID 118364744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).