About 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 58137975) has the molecular formula C28H36N6O4
and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid |
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| PubChem CID | 58137975 |
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| Molecular Formula | C28H36N6O4 |
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| Molecular Weight | 520.63 g/mol |
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| Exact Mass | 520.28 |
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| IUPAC Name | 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1 |
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| InChI | InChI=1S/C28H36N6O4/c1-28(2,3)38-27(37)33-17-15-32(16-18-33)22-5-4-6-23-21(22)12-14-34(23)24-11-13-29-26(31-24)30-20-9-7-19(8-10-20)25(35)36/h4-6,11-14,19-20H,7-10,15-18H2,1-3H3,(H,35,36)(H,29,30,31) |
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| InChIKey | ZWBBTEKGVAFIOL-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 112.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.63 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 58137975) is 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZWBBTEKGVAFIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-28(2,3)38-27(37)33-17-15-32(16-18-33)22-5-4-6-23-21(22)12-14-34(23)24-11-13-29-26(31-24)30-20-9-7-19(8-10-20)25(35)36/h4-6,11-14,19-20H,7-10,15-18H2,1-3H3,(H,35,36)(H,29,30,31).
What are the key properties of 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).