About ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 67452486) has the molecular formula C25H26FN7O3S
and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 67452486 |
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| Molecular Formula | C25H26FN7O3S |
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| Molecular Weight | 523.59 g/mol |
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| Exact Mass | 523.18 |
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| IUPAC Name | ethyl 2-[[2-[2-(4-amino-3-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(c5ccc(N)c(F)c5)C4)ncc3s2)nc1 |
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| InChI | InChI=1S/C25H26FN7O3S/c1-3-35-23(34)16-10-28-24(29-11-16)32(2)13-17-9-20-22(37-17)12-30-25(31-20)33-6-7-36-21(14-33)15-4-5-19(27)18(26)8-15/h4-5,8-12,21H,3,6-7,13-14,27H2,1-2H3 |
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| InChIKey | YEYPTFWGYDLDCK-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 119.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.59 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 67452486) is ethyl 2-[[2-[2-(4-amino-3-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-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5ccc(N)c(F)c5)C4)ncc3s2)nc1.
What is the InChIKey of ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is YEYPTFWGYDLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-3-35-23(34)16-10-28-24(29-11-16)32(2)13-17-9-20-22(37-17)12-30-25(31-20)33-6-7-36-21(14-33)15-4-5-19(27)18(26)8-15/h4-5,8-12,21H,3,6-7,13-14,27H2,1-2H3.
What are the key properties of ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-amino-3-fluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 67452486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).