About N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine
N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine (PubChem CID 89447080) has the molecular formula C28H33N5O2Si
and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine |
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| PubChem CID | 89447080 |
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| Molecular Formula | C28H33N5O2Si |
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| Molecular Weight | 505.73 g/mol |
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| Exact Mass | 505.28 |
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| IUPAC Name | N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine |
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| SMILES | [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CC#C[Si](C)(C)C)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1 |
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| InChI | InChI=1S/C28H33N5O2Si/c1-20(2)33-19-21(17-30-33)28-18-29-26-10-9-22(15-27(26)31-28)32(11-8-12-36(5,6)7)23-13-24(34-3)16-25(14-23)35-4/h9-10,13-20H,11H2,1-7H3/i3D3,4D3 |
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| InChIKey | GBENQXHPNFNMSY-LIJFRPJRSA-N |
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| XLogP | 6.11 |
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| TPSA | 65.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.73 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine?
The IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine (CID 89447080) is N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine.
What is the SMILES notation for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine?
The canonical SMILES for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine is [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CC#C[Si](C)(C)C)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1.
What is the InChIKey of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine?
The InChIKey is GBENQXHPNFNMSY-LIJFRPJRSA-N. The full InChI is InChI=1S/C28H33N5O2Si/c1-20(2)33-19-21(17-30-33)28-18-29-26-10-9-22(15-27(26)31-28)32(11-8-12-36(5,6)7)23-13-24(34-3)16-25(14-23)35-4/h9-10,13-20H,11H2,1-7H3/i3D3,4D3.
What are the key properties of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine?
N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine has a molecular weight of 505.73 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-trimethylsilylprop-2-ynyl)quinoxalin-6-amine is sourced from PubChem (CID 89447080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).