About ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 67453212) has the molecular formula C27H27FN6O4S
and a molecular weight of 550.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 67453212 |
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| Molecular Formula | C27H27FN6O4S |
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| Molecular Weight | 550.62 g/mol |
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| Exact Mass | 550.18 |
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| IUPAC Name | ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(C(C)=O)ccc5F)C4)ncc3s2)nc1 |
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| InChI | InChI=1S/C27H27FN6O4S/c1-4-37-25(36)18-11-29-26(30-12-18)33(3)14-19-10-22-24(39-19)13-31-27(32-22)34-7-8-38-23(15-34)20-9-17(16(2)35)5-6-21(20)28/h5-6,9-13,23H,4,7-8,14-15H2,1-3H3 |
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| InChIKey | STIGMFCDAPFGQI-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 110.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.62 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 67453212) is ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(C(C)=O)ccc5F)C4)ncc3s2)nc1.
What is the InChIKey of ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is STIGMFCDAPFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-4-37-25(36)18-11-29-26(30-12-18)33(3)14-19-10-22-24(39-19)13-31-27(32-22)34-7-8-38-23(15-34)20-9-17(16(2)35)5-6-21(20)28/h5-6,9-13,23H,4,7-8,14-15H2,1-3H3.
What are the key properties of ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(5-acetyl-2-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 67453212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).