About 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601885) has the molecular formula C28H26ClFN8O2
and a molecular weight of 561.02 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 122601885 |
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| Molecular Formula | C28H26ClFN8O2 |
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| Molecular Weight | 561.02 g/mol |
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| Exact Mass | 560.19 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(OCCn3ccnc3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C28H26ClFN8O2/c1-3-22(39)37-8-10-38(11-9-37)27-18-14-20(29)24(23-17(2)4-5-21-19(23)15-32-35-21)25(30)26(18)33-28(34-27)40-13-12-36-7-6-31-16-36/h3-7,14-16H,1,8-13H2,2H3,(H,32,35) |
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| InChIKey | PDVNJTVLOVHXOS-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 105.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 561.02 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601885) is 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCn3ccnc3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PDVNJTVLOVHXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O2/c1-3-22(39)37-8-10-38(11-9-37)27-18-14-20(29)24(23-17(2)4-5-21-19(23)15-32-35-21)25(30)26(18)33-28(34-27)40-13-12-36-7-6-31-16-36/h3-7,14-16H,1,8-13H2,2H3,(H,32,35).
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.02 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).