About ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 67453109) has the molecular formula C25H25FN6O4S
and a molecular weight of 524.58 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 67453109 |
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| Molecular Formula | C25H25FN6O4S |
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| Molecular Weight | 524.58 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)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(O)ccc5F)C4)ncc3s2)nc1 |
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| InChI | InChI=1S/C25H25FN6O4S/c1-3-35-23(34)15-10-27-24(28-11-15)31(2)13-17-9-20-22(37-17)12-29-25(30-20)32-6-7-36-21(14-32)18-8-16(33)4-5-19(18)26/h4-5,8-12,21,33H,3,6-7,13-14H2,1-2H3 |
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| InChIKey | LRFZXIZIEHMHDM-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 113.80 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 | 524.58 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 67453109) is ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)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-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(O)ccc5F)C4)ncc3s2)nc1.
What is the InChIKey of ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is LRFZXIZIEHMHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-3-35-23(34)15-10-27-24(28-11-15)31(2)13-17-9-20-22(37-17)12-29-25(30-20)32-6-7-36-21(14-32)18-8-16(33)4-5-19(18)26/h4-5,8-12,21,33H,3,6-7,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-[2-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 3.72, 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-(2-fluoro-5-hydroxyphenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 67453109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).