About tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139324302) has the molecular formula C30H31N5O4S
and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate |
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| PubChem CID | 139324302 |
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| Molecular Formula | C30H31N5O4S |
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| Molecular Weight | 557.68 g/mol |
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| Exact Mass | 557.21 |
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| IUPAC Name | tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C30H31N5O4S/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-38-24-12-6-4-7-13-24)35(28(26)32-22-31-27)40(37)25-14-8-5-9-15-25/h4-9,12-15,21-22H,16-20H2,1-3H3 |
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| InChIKey | LJNOAXKJTZYMPM-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 89.79 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.68 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139324302) is tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is LJNOAXKJTZYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-30(2,3)39-29(36)34-18-16-33(17-19-34)27-26-21-23(11-10-20-38-24-12-6-4-7-13-24)35(28(26)32-22-31-27)40(37)25-14-8-5-9-15-25/h4-9,12-15,21-22H,16-20H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 557.68 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 tert-butyl 4-[7-(benzenesulfinyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139324302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).