About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 167326937) has the molecular formula C26H22ClN5O4
and a molecular weight of 503.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide |
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| PubChem CID | 167326937 |
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| Molecular Formula | C26H22ClN5O4 |
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| Molecular Weight | 503.95 g/mol |
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| Exact Mass | 503.14 |
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| IUPAC Name | N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide |
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| SMILES | Cc1cnc(Nc2ccc3c(c2)CC(=O)O3)nc1-n1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c1 |
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| InChI | InChI=1S/C26H22ClN5O4/c1-15-12-28-26(29-20-5-6-22-18(10-20)11-23(34)36-22)31-24(15)32-8-7-17(13-32)25(35)30-21(14-33)16-3-2-4-19(27)9-16/h2-10,12-13,21,33H,11,14H2,1H3,(H,30,35)(H,28,29,31) |
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| InChIKey | QWPYHNCQPPXSSS-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 118.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.95 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 167326937) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide is Cc1cnc(Nc2ccc3c(c2)CC(=O)O3)nc1-n1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is QWPYHNCQPPXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-15-12-28-26(29-20-5-6-22-18(10-20)11-23(34)36-22)31-24(15)32-8-7-17(13-32)25(35)30-21(14-33)16-3-2-4-19(27)9-16/h2-10,12-13,21,33H,11,14H2,1H3,(H,30,35)(H,28,29,31).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 503.95 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 167326937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).