About imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone
imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone (PubChem CID 58441541) has the molecular formula C26H27N9O2S
and a molecular weight of 529.63 g/mol. Its IUPAC name is imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone |
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| PubChem CID | 58441541 |
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| Molecular Formula | C26H27N9O2S |
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| Molecular Weight | 529.63 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone |
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| SMILES | O=C(N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)n1ccnc1 |
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| InChI | InChI=1S/C26H27N9O2S/c36-26(35-5-4-27-17-35)34-8-6-32(7-9-34)16-18-14-22-23(38-18)25(33-10-12-37-13-11-33)30-24(29-22)19-2-1-3-21-20(19)15-28-31-21/h1-5,14-15,17H,6-13,16H2,(H,28,31) |
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| InChIKey | LJJKUEMMKYPSQL-UHFFFAOYSA-N |
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| XLogP | 3.05 |
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| TPSA | 108.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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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 | 529.63 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone (CID 58441541) is imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)n1ccnc1.
What is the InChIKey of imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is LJJKUEMMKYPSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2S/c36-26(35-5-4-27-17-35)34-8-6-32(7-9-34)16-18-14-22-23(38-18)25(33-10-12-37-13-11-33)30-24(29-22)19-2-1-3-21-20(19)15-28-31-21/h1-5,14-15,17H,6-13,16H2,(H,28,31).
What are the key properties of imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone?
imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 529.63 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58441541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).