About 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 118965407) has the molecular formula C25H42N10O2
and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid |
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| PubChem CID | 118965407 |
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| Molecular Formula | C25H42N10O2 |
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| Molecular Weight | 514.68 g/mol |
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| Exact Mass | 514.35 |
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| IUPAC Name | 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid |
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| SMILES | Nc1cc(N2CCC(C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 |
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| InChI | InChI=1S/C25H42N10O2/c26-22-16-23(34-14-8-19(9-15-34)24(36)37)31-25(30-22)29-17-21-18-35(33-32-21)13-5-11-27-10-4-12-28-20-6-2-1-3-7-20/h16,18-20,27-28H,1-15,17H2,(H,36,37)(H3,26,29,30,31) |
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| InChIKey | INIRKZWYUBWDQI-UHFFFAOYSA-N |
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| XLogP | 1.86 |
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| TPSA | 159.14 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.68 |
| LogP ≤ 5 | 1.86 |
| 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 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 118965407) is 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is Nc1cc(N2CCC(C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is INIRKZWYUBWDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2/c26-22-16-23(34-14-8-19(9-15-34)24(36)37)31-25(30-22)29-17-21-18-35(33-32-21)13-5-11-27-10-4-12-28-20-6-2-1-3-7-20/h16,18-20,27-28H,1-15,17H2,(H,36,37)(H3,26,29,30,31).
What are the key properties of 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 514.68 g/mol, XLogP of 1.86, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118965407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).