About [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 6615497) has the molecular formula C28H31N7O2S
and a molecular weight of 529.67 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
Molecular Properties
| Compound Name | [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone |
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| PubChem CID | 6615497 |
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| Molecular Formula | C28H31N7O2S |
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| Molecular Weight | 529.67 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone |
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| SMILES | COc1ccccc1N1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)CC1 |
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| InChI | InChI=1S/C28H31N7O2S/c1-20-24-26(34-15-13-33(14-16-34)23-9-5-6-10-29-23)30-19-31-27(24)38-25(20)28(36)35-17-11-32(12-18-35)21-7-3-4-8-22(21)37-2/h3-10,19H,11-18H2,1-2H3 |
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| InChIKey | CNRGCQAEKZRVAQ-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 77.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.67 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 6615497) is [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is COc1ccccc1N1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is CNRGCQAEKZRVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-20-24-26(34-15-13-33(14-16-34)23-9-5-6-10-29-23)30-19-31-27(24)38-25(20)28(36)35-17-11-32(12-18-35)21-7-3-4-8-22(21)37-2/h3-10,19H,11-18H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 529.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 6615497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).