About 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555727) has the molecular formula C32H29F3N6O2S
and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-methyl-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 | 4-methyl-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 | 146555727 |
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| Molecular Formula | C32H29F3N6O2S |
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| Molecular Weight | 618.69 g/mol |
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| Exact Mass | 618.20 |
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| IUPAC Name | 4-methyl-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 | Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2ccsc12 |
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| InChI | InChI=1S/C32H29F3N6O2S/c1-20-3-4-23(17-27(20)43-31-28-26(7-14-44-28)38-29(39-31)22-5-8-36-9-6-22)30(42)37-25-16-21(15-24(18-25)32(33,34)35)19-41-12-10-40(2)11-13-41/h3-9,14-18H,10-13,19H2,1-2H3,(H,37,42) |
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| InChIKey | WYTFOZHKGWVPHU-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.69 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-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 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146555727) is 4-methyl-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 4-methyl-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 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2ccsc12.
What is the InChIKey of 4-methyl-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 WYTFOZHKGWVPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-20-3-4-23(17-27(20)43-31-28-26(7-14-44-28)38-29(39-31)22-5-8-36-9-6-22)30(42)37-25-16-21(15-24(18-25)32(33,34)35)19-41-12-10-40(2)11-13-41/h3-9,14-18H,10-13,19H2,1-2H3,(H,37,42).
What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
4-methyl-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 618.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 146555727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).