About [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 11642458) has the molecular formula C27H32N8O3S
and a molecular weight of 548.67 g/mol. Its IUPAC name is [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 11642458 |
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| Molecular Formula | C27H32N8O3S |
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| Molecular Weight | 548.67 g/mol |
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| Exact Mass | 548.23 |
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| IUPAC Name | [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone |
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| SMILES | O=C(N1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 |
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| InChI | InChI=1S/C27H32N8O3S/c36-27(35-10-14-38-15-11-35)34-6-4-32(5-7-34)18-19-16-23-24(39-19)26(33-8-12-37-13-9-33)30-25(29-23)20-2-1-3-22-21(20)17-28-31-22/h1-3,16-17H,4-15,18H2,(H,28,31) |
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| InChIKey | AGFAKYCPLSQLCR-UHFFFAOYSA-N |
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| XLogP | 2.64 |
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| TPSA | 102.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.67 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone (CID 11642458) is [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AGFAKYCPLSQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3S/c36-27(35-10-14-38-15-11-35)34-6-4-32(5-7-34)18-19-16-23-24(39-19)26(33-8-12-37-13-9-33)30-25(29-23)20-2-1-3-22-21(20)17-28-31-22/h1-3,16-17H,4-15,18H2,(H,28,31).
What are the key properties of [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 548.67 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11642458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).