About [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium
[2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium (PubChem CID 143220940) has the molecular formula C22H36N9O3+
and a molecular weight of 474.59 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium.
Molecular Properties
| Compound Name | [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium |
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| PubChem CID | 143220940 |
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| Molecular Formula | C22H36N9O3+ |
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| Molecular Weight | 474.59 g/mol |
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| Exact Mass | 474.29 |
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| IUPAC Name | [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium |
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| SMILES | CCOCCNc1c(Nc2ccncn2)nc(N2CCNCC2)nc1C(=[NH2+])COCCOCC |
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| InChI | InChI=1S/C22H35N9O3/c1-3-32-12-9-26-20-19(17(23)15-34-14-13-33-4-2)29-22(31-10-7-24-8-11-31)30-21(20)28-18-5-6-25-16-27-18/h5-6,16,23-24,26H,3-4,7-15H2,1-2H3,(H,25,27,28,29,30)/p+1 |
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| InChIKey | IMBULLDTQCKIDL-UHFFFAOYSA-O |
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| XLogP | -0.53 |
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| TPSA | 144.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.59 |
| LogP ≤ 5 | -0.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium?
The IUPAC name of [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium (CID 143220940) is [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium.
What is the SMILES notation for [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium?
The canonical SMILES for [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium is CCOCCNc1c(Nc2ccncn2)nc(N2CCNCC2)nc1C(=[NH2+])COCCOCC.
What is the InChIKey of [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium?
The InChIKey is IMBULLDTQCKIDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N9O3/c1-3-32-12-9-26-20-19(17(23)15-34-14-13-33-4-2)29-22(31-10-7-24-8-11-31)30-21(20)28-18-5-6-25-16-27-18/h5-6,16,23-24,26H,3-4,7-15H2,1-2H3,(H,25,27,28,29,30)/p+1.
What are the key properties of [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium?
[2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium has a molecular weight of 474.59 g/mol, XLogP of -0.53, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-1-[5-(2-ethoxyethylamino)-2-piperazin-1-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]ethylidene]azanium is sourced from PubChem (CID 143220940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).