About (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 21065435) has the molecular formula C28H26BrN7O
and a molecular weight of 556.47 g/mol. Its IUPAC name is (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one |
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| PubChem CID | 21065435 |
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| Molecular Formula | C28H26BrN7O |
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| Molecular Weight | 556.47 g/mol |
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| Exact Mass | 555.14 |
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| IUPAC Name | (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1c[nH]c2ccccc12)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1 |
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| InChI | InChI=1S/C28H26BrN7O/c29-23-18-33-36-26(32-16-19-4-3-11-30-15-19)14-25(34-28(23)36)20-9-12-35(13-10-20)27(37)8-7-21-17-31-24-6-2-1-5-22(21)24/h1-8,11,14-15,17-18,20,31-32H,9-10,12-13,16H2/b8-7+ |
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| InChIKey | NGIKFXIPHDGGIX-BQYQJAHWSA-N |
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| XLogP | 5.40 |
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| TPSA | 91.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.47 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (CID 21065435) is (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is NGIKFXIPHDGGIX-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H26BrN7O/c29-23-18-33-36-26(32-16-19-4-3-11-30-15-19)14-25(34-28(23)36)20-9-12-35(13-10-20)27(37)8-7-21-17-31-24-6-2-1-5-22(21)24/h1-8,11,14-15,17-18,20,31-32H,9-10,12-13,16H2/b8-7+.
What are the key properties of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 556.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 21065435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).