About ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11527270) has the molecular formula C29H34Cl2FN7O2
and a molecular weight of 602.54 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate |
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| PubChem CID | 11527270 |
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| Molecular Formula | C29H34Cl2FN7O2 |
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| Molecular Weight | 602.54 g/mol |
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| Exact Mass | 601.21 |
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| IUPAC Name | ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate |
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| SMILES | CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(C(=O)OCC)cc4Cl)CC3)n2)CC1 |
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| InChI | InChI=1S/C29H34Cl2FN7O2/c1-3-7-36-8-10-39(11-9-36)29-34-25(20-5-6-24(32)22(30)16-20)18-26(35-29)37-12-14-38(15-13-37)27-23(31)17-21(19-33-27)28(40)41-4-2/h5-6,16-19H,3-4,7-15H2,1-2H3 |
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| InChIKey | QBRSKPCHANTGGU-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 77.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 602.54 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 11527270) is ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncc(C(=O)OCC)cc4Cl)CC3)n2)CC1.
What is the InChIKey of ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QBRSKPCHANTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2FN7O2/c1-3-7-36-8-10-39(11-9-36)29-34-25(20-5-6-24(32)22(30)16-20)18-26(35-29)37-12-14-38(15-13-37)27-23(31)17-21(19-33-27)28(40)41-4-2/h5-6,16-19H,3-4,7-15H2,1-2H3.
What are the key properties of ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 602.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11527270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).