About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide (PubChem CID 118722229) has the molecular formula C27H32ClN7O5S
and a molecular weight of 602.12 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide |
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| PubChem CID | 118722229 |
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| Molecular Formula | C27H32ClN7O5S |
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| Molecular Weight | 602.12 g/mol |
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| Exact Mass | 601.19 |
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| IUPAC Name | N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)CO)CC3)c2)ncc1Cl |
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| InChI | InChI=1S/C27H32ClN7O5S/c1-18(2)41(39,40)23-9-4-3-8-22(23)32-26-21(28)15-29-27(33-26)31-20-7-5-6-19(14-20)30-24(37)16-34-10-12-35(13-11-34)25(38)17-36/h3-9,14-15,18,36H,10-13,16-17H2,1-2H3,(H,30,37)(H2,29,31,32,33) |
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| InChIKey | YRQIZIMDOXXDDC-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 156.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 602.12 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide (CID 118722229) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)CO)CC3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide?
The InChIKey is YRQIZIMDOXXDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O5S/c1-18(2)41(39,40)23-9-4-3-8-22(23)32-26-21(28)15-29-27(33-26)31-20-7-5-6-19(14-20)30-24(37)16-34-10-12-35(13-11-34)25(38)17-36/h3-9,14-15,18,36H,10-13,16-17H2,1-2H3,(H,30,37)(H2,29,31,32,33).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide has a molecular weight of 602.12 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 118722229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).