About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405172) has the molecular formula C26H31N7O2S
and a molecular weight of 505.65 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| PubChem CID | 121405172 |
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| Molecular Formula | C26H31N7O2S |
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| Molecular Weight | 505.65 g/mol |
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| Exact Mass | 505.23 |
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| IUPAC Name | N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| SMILES | Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)N3CCCCC3)CC2)nc1 |
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| InChI | InChI=1S/C26H31N7O2S/c27-21-7-6-18(23-5-4-14-36-23)15-22(21)31-24(34)19-16-28-25(29-17-19)30-20-8-12-33(13-9-20)26(35)32-10-2-1-3-11-32/h4-7,14-17,20H,1-3,8-13,27H2,(H,31,34)(H,28,29,30) |
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| InChIKey | GNFTVMIELBEMNK-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 505.65 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405172) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)N3CCCCC3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is GNFTVMIELBEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c27-21-7-6-18(23-5-4-14-36-23)15-22(21)31-24(34)19-16-28-25(29-17-19)30-20-8-12-33(13-9-20)26(35)32-10-2-1-3-11-32/h4-7,14-17,20H,1-3,8-13,27H2,(H,31,34)(H,28,29,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).