About 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid
3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid (PubChem CID 66548690) has the molecular formula C26H28FN7O4
and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid |
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| PubChem CID | 66548690 |
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| Molecular Formula | C26H28FN7O4 |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid |
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| SMILES | NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCN(c4ccc(CCC(=O)O)cc4)CC3)nc2)c1F |
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| InChI | InChI=1S/C26H28FN7O4/c27-23-18(16-38-26(37)32-24(28)29)2-1-3-21(23)19-14-30-25(31-15-19)34-12-10-33(11-13-34)20-7-4-17(5-8-20)6-9-22(35)36/h1-5,7-8,14-15H,6,9-13,16H2,(H,35,36)(H4,28,29,32,37) |
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| InChIKey | UDJOBIIDHKQHJK-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 160.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid (CID 66548690) is 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCN(c4ccc(CCC(=O)O)cc4)CC3)nc2)c1F.
What is the InChIKey of 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The InChIKey is UDJOBIIDHKQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c27-23-18(16-38-26(37)32-24(28)29)2-1-3-21(23)19-14-30-25(31-15-19)34-12-10-33(11-13-34)20-7-4-17(5-8-20)6-9-22(35)36/h1-5,7-8,14-15H,6,9-13,16H2,(H,35,36)(H4,28,29,32,37).
What are the key properties of 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid has a molecular weight of 521.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 66548690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).