About [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate
[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate (PubChem CID 87190317) has the molecular formula C27H34N6O6S
and a molecular weight of 570.67 g/mol. Its IUPAC name is [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate.
Molecular Properties
| Compound Name | [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate |
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| PubChem CID | 87190317 |
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| Molecular Formula | C27H34N6O6S |
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| Molecular Weight | 570.67 g/mol |
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| Exact Mass | 570.23 |
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| IUPAC Name | [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate |
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| SMILES | COc1cc(Nc2nccc(Nc3cccc(C)c3N(OC=O)S(C)(=O)=O)n2)cc(OCCN2CCCCC2)c1 |
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| InChI | InChI=1S/C27H34N6O6S/c1-20-8-7-9-24(26(20)33(39-19-34)40(3,35)36)30-25-10-11-28-27(31-25)29-21-16-22(37-2)18-23(17-21)38-15-14-32-12-5-4-6-13-32/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,28,29,30,31) |
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| InChIKey | PLEPDIKHZNDJOY-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 135.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.67 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?
The IUPAC name of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate (CID 87190317) is [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate.
What is the SMILES notation for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?
The canonical SMILES for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate is COc1cc(Nc2nccc(Nc3cccc(C)c3N(OC=O)S(C)(=O)=O)n2)cc(OCCN2CCCCC2)c1.
What is the InChIKey of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?
The InChIKey is PLEPDIKHZNDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-20-8-7-9-24(26(20)33(39-19-34)40(3,35)36)30-25-10-11-28-27(31-25)29-21-16-22(37-2)18-23(17-21)38-15-14-32-12-5-4-6-13-32/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,28,29,30,31).
What are the key properties of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?
[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate has a molecular weight of 570.67 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate is sourced from PubChem (CID 87190317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).