About [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
[4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 22330672) has the molecular formula C28H30ClN7OS
and a molecular weight of 548.12 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
Molecular Properties
| Compound Name | [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone |
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| PubChem CID | 22330672 |
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| Molecular Formula | C28H30ClN7OS |
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| Molecular Weight | 548.12 g/mol |
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| Exact Mass | 547.19 |
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| IUPAC Name | [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone |
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| SMILES | Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1 |
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| InChI | InChI=1S/C28H30ClN7OS/c1-19-24-26(35-14-12-34(13-15-35)23-8-3-4-9-30-23)31-20(2)32-27(24)38-25(19)28(37)36-16-10-33(11-17-36)22-7-5-6-21(29)18-22/h3-9,18H,10-17H2,1-2H3 |
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| InChIKey | DNPZDDCSJCVKTH-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 68.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 548.12 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-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-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 22330672) is [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is DNPZDDCSJCVKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7OS/c1-19-24-26(35-14-12-34(13-15-35)23-8-3-4-9-30-23)31-20(2)32-27(24)38-25(19)28(37)36-16-10-33(11-17-36)22-7-5-6-21(29)18-22/h3-9,18H,10-17H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 548.12 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 22330672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).