About ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977941) has the molecular formula C25H25FN6O4S
and a molecular weight of 524.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 66977941 |
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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-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cc(O)ccc4F)nc(N4CCOCC4)c3s2)nc1 |
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| InChI | InChI=1S/C25H25FN6O4S/c1-3-36-24(34)15-12-27-25(28-13-15)31(2)14-17-11-20-21(37-17)23(32-6-8-35-9-7-32)30-22(29-20)18-10-16(33)4-5-19(18)26/h4-5,10-13,33H,3,6-9,14H2,1-2H3 |
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| InChIKey | KQUQXYAFTCIWNG-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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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 | 3.64 |
| 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-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977941) is ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cc(O)ccc4F)nc(N4CCOCC4)c3s2)nc1.
What is the InChIKey of ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is KQUQXYAFTCIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-3-36-24(34)15-12-27-25(28-13-15)31(2)14-17-11-20-21(37-17)23(32-6-8-35-9-7-32)30-22(29-20)18-10-16(33)4-5-19(18)26/h4-5,10-13,33H,3,6-9,14H2,1-2H3.
What are the key properties of ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[2-(2-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 3.64, 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-fluoro-5-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).