About 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556064) has the molecular formula C31H27F3N6O2S
and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 146556064 |
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| Molecular Formula | C31H27F3N6O2S |
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| Molecular Weight | 604.66 g/mol |
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| Exact Mass | 604.19 |
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| IUPAC Name | 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide |
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| SMILES | CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5ccsc45)c3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C31H27F3N6O2S/c1-39-12-14-40(15-13-39)19-22-6-5-21(17-25(22)31(32,33)34)29(41)36-23-3-2-4-24(18-23)42-30-27-26(9-16-43-27)37-28(38-30)20-7-10-35-11-8-20/h2-11,16-18H,12-15,19H2,1H3,(H,36,41) |
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| InChIKey | JLWYMUPHEHTNFS-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 83.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 604.66 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146556064) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5ccsc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JLWYMUPHEHTNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2S/c1-39-12-14-40(15-13-39)19-22-6-5-21(17-25(22)31(32,33)34)29(41)36-23-3-2-4-24(18-23)42-30-27-26(9-16-43-27)37-28(38-30)20-7-10-35-11-8-20/h2-11,16-18H,12-15,19H2,1H3,(H,36,41).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 604.66 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).