About 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538185) has the molecular formula C24H19FN4O3
and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid |
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| PubChem CID | 134538185 |
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| Molecular Formula | C24H19FN4O3 |
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| Molecular Weight | 430.44 g/mol |
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| Exact Mass | 430.14 |
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| IUPAC Name | 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid |
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| SMILES | CCc1nc(-c2cccc(NC(=O)/C(F)=C/c3ccccc3)c2)c2c(C(=O)O)c[nH]c2n1 |
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| InChI | InChI=1S/C24H19FN4O3/c1-2-19-28-21(20-17(24(31)32)13-26-22(20)29-19)15-9-6-10-16(12-15)27-23(30)18(25)11-14-7-4-3-5-8-14/h3-13H,2H2,1H3,(H,27,30)(H,31,32)(H,26,28,29)/b18-11- |
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| InChIKey | HDMHINARNHYRLP-WQRHYEAKSA-N |
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| XLogP | 4.83 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 430.44 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538185) is 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CCc1nc(-c2cccc(NC(=O)/C(F)=C/c3ccccc3)c2)c2c(C(=O)O)c[nH]c2n1.
What is the InChIKey of 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is HDMHINARNHYRLP-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-2-19-28-21(20-17(24(31)32)13-26-22(20)29-19)15-9-6-10-16(12-15)27-23(30)18(25)11-14-7-4-3-5-8-14/h3-13H,2H2,1H3,(H,27,30)(H,31,32)(H,26,28,29)/b18-11-.
What are the key properties of 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-[[(Z)-2-fluoro-3-phenylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).