About 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one
4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one (PubChem CID 162676602) has the molecular formula C29H30N8O2S
and a molecular weight of 554.68 g/mol. Its IUPAC name is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one.
Molecular Properties
| Compound Name | 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one |
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| PubChem CID | 162676602 |
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| Molecular Formula | C29H30N8O2S |
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| Molecular Weight | 554.68 g/mol |
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| Exact Mass | 554.22 |
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| IUPAC Name | 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4cccnc4)C(=O)C3)cc2n1 |
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| InChI | InChI=1S/C29H30N8O2S/c1-2-25-31-22-7-3-4-8-24(22)37(25)29-32-23-16-21(40-27(23)28(33-29)35-12-14-39-15-13-35)18-34-10-11-36(26(38)19-34)20-6-5-9-30-17-20/h3-9,16-17H,2,10-15,18-19H2,1H3 |
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| InChIKey | GHOFJAZKNCBLFT-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 92.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.68 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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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-pyridin-3-ylpiperazin-2-one?
The IUPAC name of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one (CID 162676602) is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-2-one?
The canonical SMILES for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4cccnc4)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-pyridin-3-ylpiperazin-2-one?
The InChIKey is GHOFJAZKNCBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2S/c1-2-25-31-22-7-3-4-8-24(22)37(25)29-32-23-16-21(40-27(23)28(33-29)35-12-14-39-15-13-35)18-34-10-11-36(26(38)19-34)20-6-5-9-30-17-20/h3-9,16-17H,2,10-15,18-19H2,1H3.
What are the key properties of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one?
4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-pyridin-3-ylpiperazin-2-one has a molecular weight of 554.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-pyridin-3-ylpiperazin-2-one is sourced from PubChem (CID 162676602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).