About 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 58716905) has the molecular formula C29H36N6O3S
and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
Molecular Properties
| Compound Name | 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide |
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| PubChem CID | 58716905 |
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| Molecular Formula | C29H36N6O3S |
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| Molecular Weight | 548.71 g/mol |
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| Exact Mass | 548.26 |
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| IUPAC Name | 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide |
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| SMILES | CC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1 |
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| InChI | InChI=1S/C29H36N6O3S/c1-21(2)31-27(37)20-34-14-16-35(17-15-34)28(38)23-4-8-24(9-5-23)32-29-30-13-12-26(33-29)22-6-10-25(11-7-22)39-19-3-18-36/h4-13,21,36H,3,14-20H2,1-2H3,(H,31,37)(H,30,32,33) |
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| InChIKey | GFSDBODAXJWTFQ-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 110.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.71 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 58716905) is 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is GFSDBODAXJWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-21(2)31-27(37)20-34-14-16-35(17-15-34)28(38)23-4-8-24(9-5-23)32-29-30-13-12-26(33-29)22-6-10-25(11-7-22)39-19-3-18-36/h4-13,21,36H,3,14-20H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 548.71 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 58716905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).