About [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
[6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 170969441) has the molecular formula C24H28N8O2S
and a molecular weight of 492.61 g/mol. Its IUPAC name is [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 170969441 |
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| Molecular Formula | C24H28N8O2S |
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| Molecular Weight | 492.61 g/mol |
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| Exact Mass | 492.21 |
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| IUPAC Name | [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | COc1ccc2cnn(C)c2c1NSc1cnn(-c2cc(C)c(C(=O)N3CCN(C)CC3)cn2)c1 |
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| InChI | InChI=1S/C24H28N8O2S/c1-16-11-21(25-14-19(16)24(33)31-9-7-29(2)8-10-31)32-15-18(13-27-32)35-28-22-20(34-4)6-5-17-12-26-30(3)23(17)22/h5-6,11-15,28H,7-10H2,1-4H3 |
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| InChIKey | AAAPJRYRTUQDTK-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 93.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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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 | 492.61 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 170969441) is [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc2cnn(C)c2c1NSc1cnn(-c2cc(C)c(C(=O)N3CCN(C)CC3)cn2)c1.
What is the InChIKey of [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AAAPJRYRTUQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-16-11-21(25-14-19(16)24(33)31-9-7-29(2)8-10-31)32-15-18(13-27-32)35-28-22-20(34-4)6-5-17-12-26-30(3)23(17)22/h5-6,11-15,28H,7-10H2,1-4H3.
What are the key properties of [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 492.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(6-methoxy-1-methylindazol-7-yl)amino]sulfanylpyrazol-1-yl]-4-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 170969441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).