About ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 66838944) has the molecular formula C28H32ClFN6O2
and a molecular weight of 539.06 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate |
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| PubChem CID | 66838944 |
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| Molecular Formula | C28H32ClFN6O2 |
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| Molecular Weight | 539.06 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4C)n3)C(C)C2)c(Cl)c1 |
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| InChI | InChI=1S/C28H32ClFN6O2/c1-4-38-27(37)21-14-23(29)26(31-16-21)34-12-13-35(19(3)17-34)25-15-24(20-7-9-22(30)10-8-20)32-28(33-25)36-11-5-6-18(36)2/h7-10,14-16,18-19H,4-6,11-13,17H2,1-3H3 |
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| InChIKey | YZWYNYFOMJVLHH-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 74.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.06 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 66838944) is ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4C)n3)C(C)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is YZWYNYFOMJVLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O2/c1-4-38-27(37)21-14-23(29)26(31-16-21)34-12-13-35(19(3)17-34)25-15-24(20-7-9-22(30)10-8-20)32-28(33-25)36-11-5-6-18(36)2/h7-10,14-16,18-19H,4-6,11-13,17H2,1-3H3.
What are the key properties of ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 539.06 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66838944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).