About N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 78147652) has the molecular formula C29H25FN8O
and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 78147652 |
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| Molecular Formula | C29H25FN8O |
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| Molecular Weight | 520.57 g/mol |
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| Exact Mass | 520.21 |
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| IUPAC Name | N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| SMILES | CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1C#N |
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| InChI | InChI=1S/C29H25FN8O/c1-37(2)10-4-7-28(39)36-25-14-24-26(13-20(25)15-31)32-18-33-29(24)35-23-8-9-27-21(12-23)16-34-38(27)17-19-5-3-6-22(30)11-19/h3-9,11-14,16,18H,10,17H2,1-2H3,(H,36,39)(H,32,33,35) |
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| InChIKey | LPTIVTWSKMZWDI-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 111.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.57 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 78147652) is N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1C#N.
What is the InChIKey of N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LPTIVTWSKMZWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-37(2)10-4-7-28(39)36-25-14-24-26(13-20(25)15-31)32-18-33-29(24)35-23-8-9-27-21(12-23)16-34-38(27)17-19-5-3-6-22(30)11-19/h3-9,11-14,16,18H,10,17H2,1-2H3,(H,36,39)(H,32,33,35).
What are the key properties of N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 520.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 78147652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).