About 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid
2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid (PubChem CID 118965371) has the molecular formula C28H48N12O3
and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid |
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| PubChem CID | 118965371 |
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| Molecular Formula | C28H48N12O3 |
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| Molecular Weight | 600.77 g/mol |
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| Exact Mass | 600.40 |
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| IUPAC Name | 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid |
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| SMILES | Nc1cc(N2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 |
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| InChI | InChI=1S/C28H48N12O3/c29-24-18-25(38-14-16-39(17-15-38)26(41)8-12-31-20-27(42)43)35-28(34-24)33-19-23-21-40(37-36-23)13-5-10-30-9-4-11-32-22-6-2-1-3-7-22/h18,21-22,30-32H,1-17,19-20H2,(H,42,43)(H3,29,33,34,35) |
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| InChIKey | JYUAAEFULYTXSE-UHFFFAOYSA-N |
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| XLogP | 0.27 |
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| TPSA | 191.48 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 600.77 |
| LogP ≤ 5 | 0.27 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid (CID 118965371) is 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid is Nc1cc(N2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid?
The InChIKey is JYUAAEFULYTXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N12O3/c29-24-18-25(38-14-16-39(17-15-38)26(41)8-12-31-20-27(42)43)35-28(34-24)33-19-23-21-40(37-36-23)13-5-10-30-9-4-11-32-22-6-2-1-3-7-22/h18,21-22,30-32H,1-17,19-20H2,(H,42,43)(H3,29,33,34,35).
What are the key properties of 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid?
2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid has a molecular weight of 600.77 g/mol, XLogP of 0.27, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 118965371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).