About 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 71811783) has the molecular formula C23H26F3N7O3S
and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 71811783 |
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| Molecular Formula | C23H26F3N7O3S |
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| Molecular Weight | 537.57 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone |
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| SMILES | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)csc23)cn1 |
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| InChI | InChI=1S/C23H26F3N7O3S/c24-23(25,26)16-9-17(27)28-10-15(16)20-21-19(29-22(30-20)33-5-7-36-8-6-33)14(13-37-21)11-31-1-3-32(4-2-31)18(35)12-34/h9-10,13,34H,1-8,11-12H2,(H2,27,28) |
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| InChIKey | QZAKWKQBPBLBPX-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 120.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.57 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 71811783) is 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)csc23)cn1.
What is the InChIKey of 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is QZAKWKQBPBLBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3S/c24-23(25,26)16-9-17(27)28-10-15(16)20-21-19(29-22(30-20)33-5-7-36-8-6-33)14(13-37-21)11-31-1-3-32(4-2-31)18(35)12-34/h9-10,13,34H,1-8,11-12H2,(H2,27,28).
What are the key properties of 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 537.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 71811783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).