About (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 25096320) has the molecular formula C30H33N7O3
and a molecular weight of 539.64 g/mol. Its IUPAC name is (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one |
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| PubChem CID | 25096320 |
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| Molecular Formula | C30H33N7O3 |
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| Molecular Weight | 539.64 g/mol |
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| Exact Mass | 539.26 |
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| IUPAC Name | (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one |
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| SMILES | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)/C=C/CN2CCOCC2)CC1 |
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| InChI | InChI=1S/C30H33N7O3/c31-29-27-28(22-8-10-25(11-9-22)40-24-5-2-1-3-6-24)34-37(30(27)33-21-32-29)23-12-15-36(16-13-23)26(38)7-4-14-35-17-19-39-20-18-35/h1-11,21,23H,12-20H2,(H2,31,32,33)/b7-4+ |
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| InChIKey | NIKYELXINWPOQX-QPJJXVBHSA-N |
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| XLogP | 3.92 |
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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 | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.64 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 25096320) is (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)/C=C/CN2CCOCC2)CC1.
What is the InChIKey of (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is NIKYELXINWPOQX-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H33N7O3/c31-29-27-28(22-8-10-25(11-9-22)40-24-5-2-1-3-6-24)34-37(30(27)33-21-32-29)23-12-15-36(16-13-23)26(38)7-4-14-35-17-19-39-20-18-35/h1-11,21,23H,12-20H2,(H2,31,32,33)/b7-4+.
What are the key properties of (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 539.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 25096320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).