About (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid
(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 135331299) has the molecular formula C31H26N6O3
and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 135331299 |
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| Molecular Formula | C31H26N6O3 |
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| Molecular Weight | 530.59 g/mol |
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| Exact Mass | 530.21 |
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| IUPAC Name | (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1 |
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| InChI | InChI=1S/C31H26N6O3/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37/h3-19H,1-2H3,(H,34,40)(H,38,39)(H,32,35,36)/b11-9+ |
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| InChIKey | AUJYRPYGXGKVAW-PKNBQFBNSA-N |
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| XLogP | 6.04 |
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| TPSA | 122.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.59 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid (CID 135331299) is (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid is Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.
What is the InChIKey of (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AUJYRPYGXGKVAW-PKNBQFBNSA-N. The full InChI is InChI=1S/C31H26N6O3/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37/h3-19H,1-2H3,(H,34,40)(H,38,39)(H,32,35,36)/b11-9+.
What are the key properties of (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 530.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135331299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).