About ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 58985761) has the molecular formula C28H36N6O4S
and a molecular weight of 552.70 g/mol. Its IUPAC name is ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
Molecular Properties
| Compound Name | ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
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| PubChem CID | 58985761 |
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| Molecular Formula | C28H36N6O4S |
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| Molecular Weight | 552.70 g/mol |
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| Exact Mass | 552.25 |
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| IUPAC Name | ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
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| SMILES | CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCN3CCCC3)n2)c1 |
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| InChI | InChI=1S/C28H36N6O4S/c1-4-37-23-13-11-21(12-14-23)25-20-30-27(32-26(25)29-15-18-34-16-6-7-17-34)31-22-9-8-10-24(19-22)39(3,36)33-28(35)38-5-2/h8-14,19-20H,4-7,15-18H2,1-3H3,(H2,29,30,31,32) |
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| InChIKey | UKQJIQAKGCIILA-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 118.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 552.70 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 58985761) is ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCN3CCCC3)n2)c1.
What is the InChIKey of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is UKQJIQAKGCIILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-4-37-23-13-11-21(12-14-23)25-20-30-27(32-26(25)29-15-18-34-16-6-7-17-34)31-22-9-8-10-24(19-22)39(3,36)33-28(35)38-5-2/h8-14,19-20H,4-7,15-18H2,1-3H3,(H2,29,30,31,32).
What are the key properties of ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 552.70 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 58985761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).