About N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide
N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide (PubChem CID 121357884) has the molecular formula C27H32N8O
and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide |
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| PubChem CID | 121357884 |
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| Molecular Formula | C27H32N8O |
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| Molecular Weight | 484.61 g/mol |
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| Exact Mass | 484.27 |
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| IUPAC Name | N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide |
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| SMILES | CC(=O)NCC1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1 |
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| InChI | InChI=1S/C27H32N8O/c1-18(36)28-12-19-7-9-24(10-8-19)32-27-25(23-14-31-35(3)17-23)15-29-26(33-27)21-6-4-5-20(11-21)22-13-30-34(2)16-22/h4-6,11,13-17,19,24H,7-10,12H2,1-3H3,(H,28,36)(H,29,32,33) |
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| InChIKey | NPWIFLLNABNSHT-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 102.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.61 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide?
The IUPAC name of N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide (CID 121357884) is N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide is CC(=O)NCC1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.
What is the InChIKey of N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide?
The InChIKey is NPWIFLLNABNSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-18(36)28-12-19-7-9-24(10-8-19)32-27-25(23-14-31-35(3)17-23)15-29-26(33-27)21-6-4-5-20(11-21)22-13-30-34(2)16-22/h4-6,11,13-17,19,24H,7-10,12H2,1-3H3,(H,28,36)(H,29,32,33).
What are the key properties of N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide?
N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide has a molecular weight of 484.61 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 121357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).