About tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate (PubChem CID 126561764) has the molecular formula C26H35FN8O5
and a molecular weight of 558.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate |
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| PubChem CID | 126561764 |
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| Molecular Formula | C26H35FN8O5 |
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| Molecular Weight | 558.62 g/mol |
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| Exact Mass | 558.27 |
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| IUPAC Name | tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate |
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| SMILES | CN(CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H35FN8O5/c1-26(2,3)40-25(37)34(4)12-13-39-33-19-8-10-35(11-9-19)23-30-14-18(15-31-23)20-7-5-6-17(21(20)27)16-38-24(36)32-22(28)29/h5-7,14-15H,8-13,16H2,1-4H3,(H4,28,29,32,36) |
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| InChIKey | BDILUANMTUESKR-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 170.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.62 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate (CID 126561764) is tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate is CN(CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate?
The InChIKey is BDILUANMTUESKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN8O5/c1-26(2,3)40-25(37)34(4)12-13-39-33-19-8-10-35(11-9-19)23-30-14-18(15-31-23)20-7-5-6-17(21(20)27)16-38-24(36)32-22(28)29/h5-7,14-15H,8-13,16H2,1-4H3,(H4,28,29,32,36).
What are the key properties of tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate has a molecular weight of 558.62 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 126561764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).