About (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
(E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 16646866) has the molecular formula C32H28N6O4
and a molecular weight of 560.61 g/mol. Its IUPAC name is (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one |
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| PubChem CID | 16646866 |
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| Molecular Formula | C32H28N6O4 |
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| Molecular Weight | 560.61 g/mol |
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| Exact Mass | 560.22 |
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| IUPAC Name | (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one |
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| SMILES | COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5cccc([N+](=O)[O-])c5)CC4)ncnc32)cc1 |
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| InChI | InChI=1S/C32H28N6O4/c1-42-27-13-11-25(12-14-27)37-21-28(24-7-3-2-4-8-24)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(39)15-10-23-6-5-9-26(20-23)38(40)41/h2-15,20-22H,16-19H2,1H3/b15-10+ |
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| InChIKey | UYFMERLIIQBAGH-XNTDXEJSSA-N |
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| XLogP | 5.37 |
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| TPSA | 106.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.61 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 16646866) is (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5cccc([N+](=O)[O-])c5)CC4)ncnc32)cc1.
What is the InChIKey of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is UYFMERLIIQBAGH-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H28N6O4/c1-42-27-13-11-25(12-14-27)37-21-28(24-7-3-2-4-8-24)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(39)15-10-23-6-5-9-26(20-23)38(40)41/h2-15,20-22H,16-19H2,1H3/b15-10+.
What are the key properties of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 560.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 16646866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).