About ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71515213) has the molecular formula C24H34N6O5S
and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate |
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| PubChem CID | 71515213 |
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| Molecular Formula | C24H34N6O5S |
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| Molecular Weight | 518.64 g/mol |
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| Exact Mass | 518.23 |
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| IUPAC Name | ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12 |
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| InChI | InChI=1S/C24H34N6O5S/c1-5-34-21(32)16-14-36-19-17(16)18(26-22(25)27-19)28-10-12-29(13-11-28)20(31)15-6-8-30(9-7-15)23(33)35-24(2,3)4/h14-15H,5-13H2,1-4H3,(H2,25,26,27) |
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| InChIKey | USMXSXOWUVDTDV-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 131.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.64 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71515213) is ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is USMXSXOWUVDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-5-34-21(32)16-14-36-19-17(16)18(26-22(25)27-19)28-10-12-29(13-11-28)20(31)15-6-8-30(9-7-15)23(33)35-24(2,3)4/h14-15H,5-13H2,1-4H3,(H2,25,26,27).
What are the key properties of ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71515213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).