About 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone
1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone (PubChem CID 50943931) has the molecular formula C29H39N7O2
and a molecular weight of 517.68 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone |
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| PubChem CID | 50943931 |
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| Molecular Formula | C29H39N7O2 |
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| Molecular Weight | 517.68 g/mol |
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| Exact Mass | 517.32 |
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| IUPAC Name | 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@@H](O)C4)CC3)n2)CC1 |
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| InChI | InChI=1S/C29H39N7O2/c1-21(37)34-15-17-35(18-16-34)26-3-2-4-27-25(26)11-14-36(27)28-9-12-30-29(32-28)31-23-7-5-22(6-8-23)19-33-13-10-24(38)20-33/h2-4,9,11-12,14,22-24,38H,5-8,10,13,15-20H2,1H3,(H,30,31,32)/t22?,23?,24-/m1/s1 |
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| InChIKey | XJPJXGHXHDQLSI-KXTRFFEISA-N |
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| XLogP | 3.13 |
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| TPSA | 89.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 517.68 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone (CID 50943931) is 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@@H](O)C4)CC3)n2)CC1.
What is the InChIKey of 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XJPJXGHXHDQLSI-KXTRFFEISA-N. The full InChI is InChI=1S/C29H39N7O2/c1-21(37)34-15-17-35(18-16-34)26-3-2-4-27-25(26)11-14-36(27)28-9-12-30-29(32-28)31-23-7-5-22(6-8-23)19-33-13-10-24(38)20-33/h2-4,9,11-12,14,22-24,38H,5-8,10,13,15-20H2,1H3,(H,30,31,32)/t22?,23?,24-/m1/s1.
What are the key properties of 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone?
1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone has a molecular weight of 517.68 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50943931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).