About 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone
1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone (PubChem CID 67374370) has the molecular formula C25H27ClN8O2
and a molecular weight of 507.00 g/mol. Its IUPAC name is 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone.
Molecular Properties
| Compound Name | 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone |
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| PubChem CID | 67374370 |
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| Molecular Formula | C25H27ClN8O2 |
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| Molecular Weight | 507.00 g/mol |
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| Exact Mass | 506.19 |
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| IUPAC Name | 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone |
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| SMILES | CNCC(=O)N1CCN(c2ccc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2)CC1 |
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| InChI | InChI=1S/C25H27ClN8O2/c1-27-16-23(35)33-11-9-32(10-12-33)17-6-7-22(36-2)20(13-17)30-25-28-15-19(26)24(31-25)18-14-29-34-8-4-3-5-21(18)34/h3-8,13-15,27H,9-12,16H2,1-2H3,(H,28,30,31) |
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| InChIKey | JAUJVYJJAJZXPD-UHFFFAOYSA-N |
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| XLogP | 3.06 |
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| TPSA | 99.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.00 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Analyze 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone (CID 67374370) is 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCN(c2ccc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The InChIKey is JAUJVYJJAJZXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-27-16-23(35)33-11-9-32(10-12-33)17-6-7-22(36-2)20(13-17)30-25-28-15-19(26)24(31-25)18-14-29-34-8-4-3-5-21(18)34/h3-8,13-15,27H,9-12,16H2,1-2H3,(H,28,30,31).
What are the key properties of 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone has a molecular weight of 507.00 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 67374370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).