About methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 178189151) has the molecular formula C28H29N5O5
and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 178189151 |
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| Molecular Formula | C28H29N5O5 |
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| Molecular Weight | 515.57 g/mol |
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| Exact Mass | 515.22 |
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| IUPAC Name | methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate |
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| SMILES | CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(N2CCN(CCOc3ccccc3C#N)CC2)ncn1 |
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| InChI | InChI=1S/C28H29N5O5/c1-35-19-23(28(34)36-2)22-8-4-6-10-25(22)38-27-17-26(30-20-31-27)33-13-11-32(12-14-33)15-16-37-24-9-5-3-7-21(24)18-29/h3-10,17,19-20H,11-16H2,1-2H3/b23-19- |
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| InChIKey | UYYVQUZBWKPFII-NMWGTECJSA-N |
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| XLogP | 3.50 |
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| TPSA | 110.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.57 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 178189151) is methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(N2CCN(CCOc3ccccc3C#N)CC2)ncn1.
What is the InChIKey of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The InChIKey is UYYVQUZBWKPFII-NMWGTECJSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-35-19-23(28(34)36-2)22-8-4-6-10-25(22)38-27-17-26(30-20-31-27)33-13-11-32(12-14-33)15-16-37-24-9-5-3-7-21(24)18-29/h3-10,17,19-20H,11-16H2,1-2H3/b23-19-.
What are the key properties of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 515.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 178189151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).