About tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605037) has the molecular formula C25H33N7O3
and a molecular weight of 479.59 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 44605037 |
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| Molecular Formula | C25H33N7O3 |
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| Molecular Weight | 479.59 g/mol |
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| Exact Mass | 479.26 |
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| IUPAC Name | tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1 |
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| InChI | InChI=1S/C25H33N7O3/c1-25(2,3)35-24(33)31-10-8-19(9-11-31)32-23-20(16-27-32)22(30-12-14-34-15-13-30)28-21(29-23)17-4-6-18(26)7-5-17/h4-7,16,19H,8-15,26H2,1-3H3 |
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| InChIKey | OHKRUKRKVNWNNT-UHFFFAOYSA-N |
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| XLogP | 3.48 |
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| TPSA | 111.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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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 | 479.59 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605037) is tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OHKRUKRKVNWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-25(2,3)35-24(33)31-10-8-19(9-11-31)32-23-20(16-27-32)22(30-12-14-34-15-13-30)28-21(29-23)17-4-6-18(26)7-5-17/h4-7,16,19H,8-15,26H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 479.59 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).