About (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide
(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide (PubChem CID 44564303) has the molecular formula C33H24Br2N8O2
and a molecular weight of 724.42 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide.
Molecular Properties
| Compound Name | (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide |
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| PubChem CID | 44564303 |
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| Molecular Formula | C33H24Br2N8O2 |
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| Molecular Weight | 724.42 g/mol |
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| Exact Mass | 722.04 |
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| IUPAC Name | (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide |
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| SMILES | O=C(/C=C/CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1 |
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| InChI | InChI=1S/C33H24Br2N8O2/c34-20-4-1-6-22(14-20)42-32-26-12-10-25(17-29(26)37-19-38-32)41-31(45)9-3-8-30(44)40-24-11-13-28-27(16-24)33(39-18-36-28)43-23-7-2-5-21(35)15-23/h1-7,9-19H,8H2,(H,40,44)(H,41,45)(H,36,39,43)(H,37,38,42)/b9-3+ |
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| InChIKey | SCSLORCEUWUUBT-YCRREMRBSA-N |
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| XLogP | 8.11 |
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| TPSA | 133.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.42 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide (CID 44564303) is (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide is O=C(/C=C/CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1.
What is the InChIKey of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide?
The InChIKey is SCSLORCEUWUUBT-YCRREMRBSA-N. The full InChI is InChI=1S/C33H24Br2N8O2/c34-20-4-1-6-22(14-20)42-32-26-12-10-25(17-29(26)37-19-38-32)41-31(45)9-3-8-30(44)40-24-11-13-28-27(16-24)33(39-18-36-28)43-23-7-2-5-21(35)15-23/h1-7,9-19H,8H2,(H,40,44)(H,41,45)(H,36,39,43)(H,37,38,42)/b9-3+.
What are the key properties of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide?
(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide has a molecular weight of 724.42 g/mol, XLogP of 8.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[4-(3-bromoanilino)quinazolin-7-yl]pent-2-enediamide is sourced from PubChem (CID 44564303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).