About 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one (PubChem CID 162660269) has the molecular formula C28H31N9O2S
and a molecular weight of 557.68 g/mol. Its IUPAC name is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one.
Molecular Properties
| Compound Name | 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one |
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| PubChem CID | 162660269 |
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| Molecular Formula | C28H31N9O2S |
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| Molecular Weight | 557.68 g/mol |
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| Exact Mass | 557.23 |
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| IUPAC Name | 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4cnn(C)c4)C(=O)C3)cc2n1 |
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| InChI | InChI=1S/C28H31N9O2S/c1-3-24-30-21-6-4-5-7-23(21)37(24)28-31-22-14-20(40-26(22)27(32-28)35-10-12-39-13-11-35)17-34-8-9-36(25(38)18-34)19-15-29-33(2)16-19/h4-7,14-16H,3,8-13,17-18H2,1-2H3 |
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| InChIKey | JUOFQICOPGYEIO-UHFFFAOYSA-N |
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| XLogP | 3.01 |
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| TPSA | 97.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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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 | 557.68 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one (CID 162660269) is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4cnn(C)c4)C(=O)C3)cc2n1.
What is the InChIKey of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The InChIKey is JUOFQICOPGYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2S/c1-3-24-30-21-6-4-5-7-23(21)37(24)28-31-22-14-20(40-26(22)27(32-28)35-10-12-39-13-11-35)17-34-8-9-36(25(38)18-34)19-15-29-33(2)16-19/h4-7,14-16H,3,8-13,17-18H2,1-2H3.
What are the key properties of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one has a molecular weight of 557.68 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 162660269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).