About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 147423602) has the molecular formula C27H31N5O3S
and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.
Molecular Properties
| Compound Name | 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone |
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| PubChem CID | 147423602 |
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| Molecular Formula | C27H31N5O3S |
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| Molecular Weight | 505.64 g/mol |
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| Exact Mass | 505.21 |
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| IUPAC Name | 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone |
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| SMILES | Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1 |
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| InChI | InChI=1S/C27H31N5O3S/c28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32/h1-4,13,15,17-19H,5-12,14,16,28H2 |
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| InChIKey | DSYXIPNXVGBFMQ-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 101.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 505.64 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 147423602) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is DSYXIPNXVGBFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32/h1-4,13,15,17-19H,5-12,14,16,28H2.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 505.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 147423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).