About 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine (PubChem CID 118965846) has the molecular formula C22H39N11
and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine.
Molecular Properties
| Compound Name | 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine |
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| PubChem CID | 118965846 |
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| Molecular Formula | C22H39N11 |
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| Molecular Weight | 457.63 g/mol |
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| Exact Mass | 457.34 |
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| IUPAC Name | 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine |
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| SMILES | Nc1cnc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCNCC1 |
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| InChI | InChI=1S/C22H39N11/c23-20-16-28-22(29-21(20)32-13-10-25-11-14-32)27-15-19-17-33(31-30-19)12-4-7-24-8-9-26-18-5-2-1-3-6-18/h16-18,24-26H,1-15,23H2,(H,27,28,29) |
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| InChIKey | LKBKNRROVODHCM-UHFFFAOYSA-N |
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| XLogP | 0.57 |
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| TPSA | 133.87 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.63 |
| LogP ≤ 5 | 0.57 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine?
The IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine (CID 118965846) is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine?
The canonical SMILES for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine is Nc1cnc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCNCC1.
What is the InChIKey of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine?
The InChIKey is LKBKNRROVODHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N11/c23-20-16-28-22(29-21(20)32-13-10-25-11-14-32)27-15-19-17-33(31-30-19)12-4-7-24-8-9-26-18-5-2-1-3-6-18/h16-18,24-26H,1-15,23H2,(H,27,28,29).
What are the key properties of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine?
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine has a molecular weight of 457.63 g/mol, XLogP of 0.57, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine is sourced from PubChem (CID 118965846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).