About N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide
N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide (PubChem CID 142692127) has the molecular formula C27H34N6O2
and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide.
Molecular Properties
| Compound Name | N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide |
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| PubChem CID | 142692127 |
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| Molecular Formula | C27H34N6O2 |
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| Molecular Weight | 474.61 g/mol |
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| Exact Mass | 474.27 |
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| IUPAC Name | N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide |
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| SMILES | CCOc1ccc(N(C=O)c2c(C)c(NCCCNC3CCCCC3)c(C#N)c3ccnn23)cc1 |
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| InChI | InChI=1S/C27H34N6O2/c1-3-35-23-12-10-22(11-13-23)32(19-34)27-20(2)26(24(18-28)25-14-17-31-33(25)27)30-16-7-15-29-21-8-5-4-6-9-21/h10-14,17,19,21,29-30H,3-9,15-16H2,1-2H3 |
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| InChIKey | PMBMKMFCDWFYCM-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 94.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 474.61 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide?
The IUPAC name of N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide (CID 142692127) is N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide.
What is the SMILES notation for N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide?
The canonical SMILES for N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide is CCOc1ccc(N(C=O)c2c(C)c(NCCCNC3CCCCC3)c(C#N)c3ccnn23)cc1.
What is the InChIKey of N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide?
The InChIKey is PMBMKMFCDWFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-3-35-23-12-10-22(11-13-23)32(19-34)27-20(2)26(24(18-28)25-14-17-31-33(25)27)30-16-7-15-29-21-8-5-4-6-9-21/h10-14,17,19,21,29-30H,3-9,15-16H2,1-2H3.
What are the key properties of N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide?
N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide has a molecular weight of 474.61 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-[3-(cyclohexylamino)propylamino]-6-methylpyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)formamide is sourced from PubChem (CID 142692127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).