About 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556165) has the molecular formula C31H26ClF3N6O2S
and a molecular weight of 639.10 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
Molecular Properties
| Compound Name | 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide |
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| PubChem CID | 146556165 |
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| Molecular Formula | C31H26ClF3N6O2S |
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| Molecular Weight | 639.10 g/mol |
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| Exact Mass | 638.15 |
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| IUPAC Name | 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide |
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| SMILES | CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccnc5)nc5ccsc45)ccc3Cl)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C31H26ClF3N6O2S/c1-40-10-12-41(13-11-40)18-20-4-5-21(15-24(20)31(33,34)35)37-29(42)23-16-22(6-7-25(23)32)43-30-27-26(8-14-44-27)38-28(39-30)19-3-2-9-36-17-19/h2-9,14-17H,10-13,18H2,1H3,(H,37,42) |
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| InChIKey | RJHFVCBEKUELMH-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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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 | 639.10 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146556165) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccnc5)nc5ccsc45)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is RJHFVCBEKUELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O2S/c1-40-10-12-41(13-11-40)18-20-4-5-21(15-24(20)31(33,34)35)37-29(42)23-16-22(6-7-25(23)32)43-30-27-26(8-14-44-27)38-28(39-30)19-3-2-9-36-17-19/h2-9,14-17H,10-13,18H2,1H3,(H,37,42).
What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 639.10 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).