About 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal
6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal (PubChem CID 163502288) has the molecular formula C29H36ClFN6O3
and a molecular weight of 571.10 g/mol. Its IUPAC name is 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal.
Molecular Properties
| Compound Name | 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal |
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| PubChem CID | 163502288 |
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| Molecular Formula | C29H36ClFN6O3 |
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| Molecular Weight | 571.10 g/mol |
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| Exact Mass | 570.25 |
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| IUPAC Name | 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal |
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| SMILES | CC(C)n1cc(-c2ccnc(NC3CCC(NCC(CCCCl)C(=O)C=O)CC3)n2)n(-c2ccc(F)cc2)c1=O |
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| InChI | InChI=1S/C29H36ClFN6O3/c1-19(2)36-17-26(37(29(36)40)24-11-5-21(31)6-12-24)25-13-15-32-28(35-25)34-23-9-7-22(8-10-23)33-16-20(4-3-14-30)27(39)18-38/h5-6,11-13,15,17-20,22-23,33H,3-4,7-10,14,16H2,1-2H3,(H,32,34,35) |
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| InChIKey | CVUDFPVSPHJTKT-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 110.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.10 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?
The IUPAC name of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal (CID 163502288) is 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal.
What is the SMILES notation for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?
The canonical SMILES for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal is CC(C)n1cc(-c2ccnc(NC3CCC(NCC(CCCCl)C(=O)C=O)CC3)n2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?
The InChIKey is CVUDFPVSPHJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O3/c1-19(2)36-17-26(37(29(36)40)24-11-5-21(31)6-12-24)25-13-15-32-28(35-25)34-23-9-7-22(8-10-23)33-16-20(4-3-14-30)27(39)18-38/h5-6,11-13,15,17-20,22-23,33H,3-4,7-10,14,16H2,1-2H3,(H,32,34,35).
What are the key properties of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?
6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal has a molecular weight of 571.10 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal is sourced from PubChem (CID 163502288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).