About 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone
1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 139501502) has the molecular formula C28H29ClFN9O
and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone |
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| PubChem CID | 139501502 |
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| Molecular Formula | C28H29ClFN9O |
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| Molecular Weight | 562.05 g/mol |
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| Exact Mass | 561.22 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2nc(NCCn3ccnc3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C28H29ClFN9O/c1-16-4-5-22-20(15-33-36-22)23(16)24-21(29)14-19-26(25(24)30)34-28(32-7-9-37-8-6-31-17(37)2)35-27(19)39-12-10-38(11-13-39)18(3)40/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,33,36)(H,32,34,35) |
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| InChIKey | DDGVZTPXIONJCZ-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 107.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 562.05 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone (CID 139501502) is 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NCCn3ccnc3C)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-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DDGVZTPXIONJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN9O/c1-16-4-5-22-20(15-33-36-22)23(16)24-21(29)14-19-26(25(24)30)34-28(32-7-9-37-8-6-31-17(37)2)35-27(19)39-12-10-38(11-13-39)18(3)40/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,33,36)(H,32,34,35).
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 562.05 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 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-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139501502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).