About 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid
4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid (PubChem CID 68858912) has the molecular formula C24H27FN6O3S
and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid |
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| PubChem CID | 68858912 |
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| Molecular Formula | C24H27FN6O3S |
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| Molecular Weight | 498.58 g/mol |
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| Exact Mass | 498.18 |
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| IUPAC Name | 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid |
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| SMILES | O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCN4CCN(C(=O)O)CC4)ncc3F)cc12 |
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| InChI | InChI=1S/C24H27FN6O3S/c25-18-14-27-23(26-7-2-8-30-9-11-31(12-10-30)24(33)34)29-21(18)20-13-17-16(3-1-4-19(17)35-20)22(32)28-15-5-6-15/h1,3-4,13-15H,2,5-12H2,(H,28,32)(H,33,34)(H,26,27,29) |
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| InChIKey | WPPXFBLKQMZFDT-UHFFFAOYSA-N |
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| XLogP | 3.49 |
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| TPSA | 110.69 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.58 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid (CID 68858912) is 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid is O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCN4CCN(C(=O)O)CC4)ncc3F)cc12.
What is the InChIKey of 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid?
The InChIKey is WPPXFBLKQMZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c25-18-14-27-23(26-7-2-8-30-9-11-31(12-10-30)24(33)34)29-21(18)20-13-17-16(3-1-4-19(17)35-20)22(32)28-15-5-6-15/h1,3-4,13-15H,2,5-12H2,(H,28,32)(H,33,34)(H,26,27,29).
What are the key properties of 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid?
4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68858912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).