About tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010569) has the molecular formula C29H36ClFN8O2
and a molecular weight of 583.11 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate |
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| PubChem CID | 118010569 |
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| Molecular Formula | C29H36ClFN8O2 |
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| Molecular Weight | 583.11 g/mol |
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| Exact Mass | 582.26 |
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| IUPAC Name | tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate |
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| SMILES | Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCN(C)C)nc2c1F |
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| InChI | InChI=1S/C29H36ClFN8O2/c1-17-7-8-21-19(16-33-36-21)22(17)23-20(30)15-18-25(24(23)31)34-27(32-9-10-37(5)6)35-26(18)38-11-13-39(14-12-38)28(40)41-29(2,3)4/h7-8,15-16H,9-14H2,1-6H3,(H,33,36)(H,32,34,35) |
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| InChIKey | WDYZPBHNOPRXEJ-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 102.51 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.11 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010569) is tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCN(C)C)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is WDYZPBHNOPRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN8O2/c1-17-7-8-21-19(16-33-36-21)22(17)23-20(30)15-18-25(24(23)31)34-27(32-9-10-37(5)6)35-26(18)38-11-13-39(14-12-38)28(40)41-29(2,3)4/h7-8,15-16H,9-14H2,1-6H3,(H,33,36)(H,32,34,35).
What are the key properties of tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 583.11 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).