About 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile (PubChem CID 45485162) has the molecular formula C30H40N6O
and a molecular weight of 500.69 g/mol. Its IUPAC name is 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile |
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| PubChem CID | 45485162 |
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| Molecular Formula | C30H40N6O |
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| Molecular Weight | 500.69 g/mol |
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| Exact Mass | 500.33 |
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| IUPAC Name | 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile |
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| SMILES | CCOc1ccc(Nc2c(C)c(NC3CCC(NCC4CCCCC4)CC3)c(C#N)c3ccnn23)cc1 |
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| InChI | InChI=1S/C30H40N6O/c1-3-37-26-15-13-25(14-16-26)35-30-21(2)29(27(19-31)28-17-18-33-36(28)30)34-24-11-9-23(10-12-24)32-20-22-7-5-4-6-8-22/h13-18,22-24,32,34-35H,3-12,20H2,1-2H3 |
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| InChIKey | NXFRHEIZCKGJBX-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 86.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.69 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The IUPAC name of 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile (CID 45485162) is 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The canonical SMILES for 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile is CCOc1ccc(Nc2c(C)c(NC3CCC(NCC4CCCCC4)CC3)c(C#N)c3ccnn23)cc1.
What is the InChIKey of 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The InChIKey is NXFRHEIZCKGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O/c1-3-37-26-15-13-25(14-16-26)35-30-21(2)29(27(19-31)28-17-18-33-36(28)30)34-24-11-9-23(10-12-24)32-20-22-7-5-4-6-8-22/h13-18,22-24,32,34-35H,3-12,20H2,1-2H3.
What are the key properties of 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile has a molecular weight of 500.69 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclohexylmethylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile is sourced from PubChem (CID 45485162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).