About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555726) has the molecular formula C31H27F3N6O2S
and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
Molecular Properties
| Compound Name | N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide |
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| PubChem CID | 146555726 |
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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 | N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide |
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| SMILES | CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5ccsc45)c3)cc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C31H27F3N6O2S/c1-39-10-12-40(13-11-39)19-20-15-23(31(32,33)34)18-24(16-20)36-29(41)22-3-2-4-25(17-22)42-30-27-26(7-14-43-27)37-28(38-30)21-5-8-35-9-6-21/h2-9,14-18H,10-13,19H2,1H3,(H,36,41) |
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| InChIKey | VLHPZVUHMJGOKA-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 |
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| 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 N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146555726) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5ccsc45)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is VLHPZVUHMJGOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2S/c1-39-10-12-40(13-11-39)19-20-15-23(31(32,33)34)18-24(16-20)36-29(41)22-3-2-4-25(17-22)42-30-27-26(7-14-43-27)37-28(38-30)21-5-8-35-9-6-21/h2-9,14-18H,10-13,19H2,1H3,(H,36,41).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide 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 N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).