About 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one
3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one (PubChem CID 89004723) has the molecular formula C26H30N8O3S
and a molecular weight of 534.65 g/mol. Its IUPAC name is 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one.
Molecular Properties
| Compound Name | 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one |
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| PubChem CID | 89004723 |
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| Molecular Formula | C26H30N8O3S |
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| Molecular Weight | 534.65 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one |
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| SMILES | COc1nn(-c2nc(N3CCOCC3)c3sc(CN4CCN(C5(C)NC5=O)CC4)cc3n2)c2ccccc12 |
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| InChI | InChI=1S/C26H30N8O3S/c1-26(24(35)29-26)33-9-7-31(8-10-33)16-17-15-19-21(38-17)22(32-11-13-37-14-12-32)28-25(27-19)34-20-6-4-3-5-18(20)23(30-34)36-2/h3-6,15H,7-14,16H2,1-2H3,(H,29,35) |
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| InChIKey | YCYJJKIIXVIICQ-UHFFFAOYSA-N |
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| XLogP | 1.84 |
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| TPSA | 110.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.65 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one?
The IUPAC name of 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one (CID 89004723) is 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one.
What is the SMILES notation for 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one?
The canonical SMILES for 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one is COc1nn(-c2nc(N3CCOCC3)c3sc(CN4CCN(C5(C)NC5=O)CC4)cc3n2)c2ccccc12.
What is the InChIKey of 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one?
The InChIKey is YCYJJKIIXVIICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-26(24(35)29-26)33-9-7-31(8-10-33)16-17-15-19-21(38-17)22(32-11-13-37-14-12-32)28-25(27-19)34-20-6-4-3-5-18(20)23(30-34)36-2/h3-6,15H,7-14,16H2,1-2H3,(H,29,35).
What are the key properties of 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one?
3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one has a molecular weight of 534.65 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-methoxyindazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-3-methylaziridin-2-one is sourced from PubChem (CID 89004723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).