About 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 71748054) has the molecular formula C22H28N8O3S
and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 71748054 |
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| Molecular Formula | C22H28N8O3S |
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| Molecular Weight | 484.59 g/mol |
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| Exact Mass | 484.20 |
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| IUPAC Name | 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
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| SMILES | Cc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)CO)CC1 |
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| InChI | InChI=1S/C22H28N8O3S/c1-14-16(12-28-2-4-29(5-3-28)17(32)13-31)19-20(34-14)18(15-10-24-21(23)25-11-15)26-22(27-19)30-6-8-33-9-7-30/h10-11,31H,2-9,12-13H2,1H3,(H2,23,24,25) |
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| InChIKey | XLAJIHJQDMLXEG-UHFFFAOYSA-N |
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| XLogP | 0.51 |
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| TPSA | 133.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.59 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 71748054) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Cc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is XLAJIHJQDMLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-14-16(12-28-2-4-29(5-3-28)17(32)13-31)19-20(34-14)18(15-10-24-21(23)25-11-15)26-22(27-19)30-6-8-33-9-7-30/h10-11,31H,2-9,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 484.59 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 71748054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).