About ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate
ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate (PubChem CID 123588561) has the molecular formula C27H29N7O4S
and a molecular weight of 547.64 g/mol. Its IUPAC name is ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 123588561 |
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| Molecular Formula | C27H29N7O4S |
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| Molecular Weight | 547.64 g/mol |
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| Exact Mass | 547.20 |
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| IUPAC Name | ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cnc(N(C)C(c2cc3ncncc3s2)N2CCOC(c3ccc(N)c(C(C)=O)c3)C2)nc1 |
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| InChI | InChI=1S/C27H29N7O4S/c1-4-37-26(36)18-11-30-27(31-12-18)33(3)25(23-10-21-24(39-23)13-29-15-32-21)34-7-8-38-22(14-34)17-5-6-20(28)19(9-17)16(2)35/h5-6,9-13,15,22,25H,4,7-8,14,28H2,1-3H3 |
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| InChIKey | ICRQGVGGDHPWRF-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 136.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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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 | 547.64 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
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-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate (CID 123588561) is ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)C(c2cc3ncncc3s2)N2CCOC(c3ccc(N)c(C(C)=O)c3)C2)nc1.
What is the InChIKey of ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate?
The InChIKey is ICRQGVGGDHPWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-4-37-26(36)18-11-30-27(31-12-18)33(3)25(23-10-21-24(39-23)13-29-15-32-21)34-7-8-38-22(14-34)17-5-6-20(28)19(9-17)16(2)35/h5-6,9-13,15,22,25H,4,7-8,14,28H2,1-3H3.
What are the key properties of ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(3-acetyl-4-aminophenyl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 123588561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).