About (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine
(Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine (PubChem CID 90400075) has the molecular formula C21H29ClN6OSi
and a molecular weight of 445.04 g/mol. Its IUPAC name is (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine.
Molecular Properties
| Compound Name | (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine |
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| PubChem CID | 90400075 |
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| Molecular Formula | C21H29ClN6OSi |
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| Molecular Weight | 445.04 g/mol |
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| Exact Mass | 444.19 |
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| IUPAC Name | (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine |
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| SMILES | CN/C=C(\CN)c1ccc2nn(COCC[Si](C)(C)C)c(-c3cc(Cl)ncn3)c2c1 |
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| InChI | InChI=1S/C21H29ClN6OSi/c1-24-12-16(11-23)15-5-6-18-17(9-15)21(19-10-20(22)26-13-25-19)28(27-18)14-29-7-8-30(2,3)4/h5-6,9-10,12-13,24H,7-8,11,14,23H2,1-4H3/b16-12+ |
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| InChIKey | BFKDJFQFOULXNF-FOWTUZBSSA-N |
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| XLogP | 3.98 |
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| TPSA | 90.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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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 | 445.04 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine (CID 90400075) is (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine is CN/C=C(\CN)c1ccc2nn(COCC[Si](C)(C)C)c(-c3cc(Cl)ncn3)c2c1.
What is the InChIKey of (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine?
The InChIKey is BFKDJFQFOULXNF-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H29ClN6OSi/c1-24-12-16(11-23)15-5-6-18-17(9-15)21(19-10-20(22)26-13-25-19)28(27-18)14-29-7-8-30(2,3)4/h5-6,9-10,12-13,24H,7-8,11,14,23H2,1-4H3/b16-12+.
What are the key properties of (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine?
(Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine has a molecular weight of 445.04 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 90400075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).