About (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
(1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 71471779) has the molecular formula C24H27FN4O4S2
and a molecular weight of 518.64 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate |
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| PubChem CID | 71471779 |
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| Molecular Formula | C24H27FN4O4S2 |
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| Molecular Weight | 518.64 g/mol |
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| Exact Mass | 518.15 |
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| IUPAC Name | (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate |
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| SMILES | CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC2(C)CC2)CC1 |
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| InChI | InChI=1S/C24H27FN4O4S2/c1-24(8-9-24)33-23(30)29-10-6-15(7-11-29)28(2)22-21-20(26-14-27-22)18(13-34-21)17-5-4-16(12-19(17)25)35(3,31)32/h4-5,12-15H,6-11H2,1-3H3 |
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| InChIKey | XXPXSNDQQJPQLM-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 92.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (CID 71471779) is (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC2(C)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is XXPXSNDQQJPQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S2/c1-24(8-9-24)33-23(30)29-10-6-15(7-11-29)28(2)22-21-20(26-14-27-22)18(13-34-21)17-5-4-16(12-19(17)25)35(3,31)32/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71471779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).