About 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one
1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one (PubChem CID 143575013) has the molecular formula C21H32N8O2
and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one.
Molecular Properties
| Compound Name | 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one |
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| PubChem CID | 143575013 |
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| Molecular Formula | C21H32N8O2 |
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| Molecular Weight | 428.54 g/mol |
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| Exact Mass | 428.26 |
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| IUPAC Name | 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one |
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| SMILES | Cn1ncc(-c2ccnc(NC3CCC(NC(O)CN4CCCCC4=O)CC3)n2)c1N |
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| InChI | InChI=1S/C21H32N8O2/c1-28-20(22)16(12-24-28)17-9-10-23-21(27-17)26-15-7-5-14(6-8-15)25-18(30)13-29-11-3-2-4-19(29)31/h9-10,12,14-15,18,25,30H,2-8,11,13,22H2,1H3,(H,23,26,27) |
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| InChIKey | GSAJZCRLQGEVRW-UHFFFAOYSA-N |
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| XLogP | 1.10 |
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| TPSA | 134.22 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 428.54 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The IUPAC name of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one (CID 143575013) is 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one is Cn1ncc(-c2ccnc(NC3CCC(NC(O)CN4CCCCC4=O)CC3)n2)c1N.
What is the InChIKey of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
The InChIKey is GSAJZCRLQGEVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O2/c1-28-20(22)16(12-24-28)17-9-10-23-21(27-17)26-15-7-5-14(6-8-15)25-18(30)13-29-11-3-2-4-19(29)31/h9-10,12,14-15,18,25,30H,2-8,11,13,22H2,1H3,(H,23,26,27).
What are the key properties of 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one?
1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one has a molecular weight of 428.54 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2-hydroxyethyl]piperidin-2-one is sourced from PubChem (CID 143575013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).