About benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate
benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate (PubChem CID 166857148) has the molecular formula C33H33N9O2
and a molecular weight of 587.69 g/mol. Its IUPAC name is benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate |
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| PubChem CID | 166857148 |
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| Molecular Formula | C33H33N9O2 |
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| Molecular Weight | 587.69 g/mol |
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| Exact Mass | 587.28 |
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| IUPAC Name | benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate |
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| SMILES | Cc1cc(-c2nc(NC3CCC(N(C(=O)OCc4ccccc4)c4ccc(-c5cnn(C)c5)cc4)CC3)ncc2C#N)n[nH]1 |
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| InChI | InChI=1S/C33H33N9O2/c1-22-16-30(40-39-22)31-25(17-34)18-35-32(38-31)37-27-10-14-29(15-11-27)42(33(43)44-21-23-6-4-3-5-7-23)28-12-8-24(9-13-28)26-19-36-41(2)20-26/h3-9,12-13,16,18-20,27,29H,10-11,14-15,21H2,1-2H3,(H,39,40)(H,35,37,38) |
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| InChIKey | IQQXEZMDUDXZGK-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 137.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.69 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate (CID 166857148) is benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate is Cc1cc(-c2nc(NC3CCC(N(C(=O)OCc4ccccc4)c4ccc(-c5cnn(C)c5)cc4)CC3)ncc2C#N)n[nH]1.
What is the InChIKey of benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate?
The InChIKey is IQQXEZMDUDXZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O2/c1-22-16-30(40-39-22)31-25(17-34)18-35-32(38-31)37-27-10-14-29(15-11-27)42(33(43)44-21-23-6-4-3-5-7-23)28-12-8-24(9-13-28)26-19-36-41(2)20-26/h3-9,12-13,16,18-20,27,29H,10-11,14-15,21H2,1-2H3,(H,39,40)(H,35,37,38).
What are the key properties of benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate?
benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate has a molecular weight of 587.69 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 166857148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).