About ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate
ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate (PubChem CID 67146191) has the molecular formula C24H26N8O3S
and a molecular weight of 506.59 g/mol. Its IUPAC name is ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate |
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| PubChem CID | 67146191 |
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| Molecular Formula | C24H26N8O3S |
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| Molecular Weight | 506.59 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cnc(C)nc5)C4)ncc3s2)nc1 |
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| InChI | InChI=1S/C24H26N8O3S/c1-4-34-22(33)17-10-27-23(28-11-17)31(3)13-18-7-19-21(36-18)12-29-24(30-19)32-5-6-35-20(14-32)16-8-25-15(2)26-9-16/h7-12,20H,4-6,13-14H2,1-3H3 |
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| InChIKey | FYGZZIDCIDIVFP-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 119.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.59 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate (CID 67146191) is ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cnc(C)nc5)C4)ncc3s2)nc1.
What is the InChIKey of ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate?
The InChIKey is FYGZZIDCIDIVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-4-34-22(33)17-10-27-23(28-11-17)31(3)13-18-7-19-21(36-18)12-29-24(30-19)32-5-6-35-20(14-32)16-8-25-15(2)26-9-16/h7-12,20H,4-6,13-14H2,1-3H3.
What are the key properties of ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 506.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[2-[2-(2-methylpyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 67146191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).