About methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate (PubChem CID 126695091) has the molecular formula C25H31N5O3S
and a molecular weight of 481.62 g/mol. Its IUPAC name is methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate.
Molecular Properties
| Compound Name | methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate |
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| PubChem CID | 126695091 |
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| Molecular Formula | C25H31N5O3S |
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| Molecular Weight | 481.62 g/mol |
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| Exact Mass | 481.21 |
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| IUPAC Name | methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate |
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| SMILES | COC(=O)CC(c1ccccc1)n1cc(-c2ncnc3c2ccn3COCCS(C)(C)C)cn1 |
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| InChI | InChI=1S/C25H31N5O3S/c1-32-23(31)14-22(19-8-6-5-7-9-19)30-16-20(15-28-30)24-21-10-11-29(25(21)27-17-26-24)18-33-12-13-34(2,3)4/h5-11,15-17,22H,12-14,18H2,1-4H3 |
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| InChIKey | CXILPLMFRLOGAM-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 84.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.62 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate (CID 126695091) is methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate is COC(=O)CC(c1ccccc1)n1cc(-c2ncnc3c2ccn3COCCS(C)(C)C)cn1.
What is the InChIKey of methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?
The InChIKey is CXILPLMFRLOGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-32-23(31)14-22(19-8-6-5-7-9-19)30-16-20(15-28-30)24-21-10-11-29(25(21)27-17-26-24)18-33-12-13-34(2,3)4/h5-11,15-17,22H,12-14,18H2,1-4H3.
What are the key properties of methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate?
methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate has a molecular weight of 481.62 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 126695091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).