About [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
[4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (PubChem CID 68567463) has the molecular formula C24H35N5O7S
and a molecular weight of 537.64 g/mol. Its IUPAC name is [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.
Molecular Properties
| Compound Name | [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate |
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| PubChem CID | 68567463 |
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| Molecular Formula | C24H35N5O7S |
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| Molecular Weight | 537.64 g/mol |
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| Exact Mass | 537.23 |
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| IUPAC Name | [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate |
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| SMILES | COc1c(OC2CCN(OC(=O)OC(C)C)CC2)ccnc1Nc1ccc(NCCS(C)(=O)=O)nc1C |
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| InChI | InChI=1S/C24H35N5O7S/c1-16(2)34-24(30)36-29-13-9-18(10-14-29)35-20-8-11-26-23(22(20)33-4)28-19-6-7-21(27-17(19)3)25-12-15-37(5,31)32/h6-8,11,16,18H,9-10,12-15H2,1-5H3,(H,25,27)(H,26,28) |
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| InChIKey | WRQDIIZBUITXJG-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 141.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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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 | 537.64 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (CID 68567463) is [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is COc1c(OC2CCN(OC(=O)OC(C)C)CC2)ccnc1Nc1ccc(NCCS(C)(=O)=O)nc1C.
What is the InChIKey of [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The InChIKey is WRQDIIZBUITXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S/c1-16(2)34-24(30)36-29-13-9-18(10-14-29)35-20-8-11-26-23(22(20)33-4)28-19-6-7-21(27-17(19)3)25-12-15-37(5,31)32/h6-8,11,16,18H,9-10,12-15H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
[4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate has a molecular weight of 537.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methoxy-2-[[2-methyl-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68567463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).