About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724985) has the molecular formula C31H31F3N6O2
and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 72724985 |
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| Molecular Formula | C31H31F3N6O2 |
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| Molecular Weight | 576.62 g/mol |
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| Exact Mass | 576.25 |
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| IUPAC Name | N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1ccc(OC(F)(F)F)cc1 |
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| InChI | InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)23-7-13-27(14-8-23)42-31(32,33)34)37-26-11-5-24(6-12-26)29(41)36-25-9-3-22(4-10-25)20-40-17-15-39(2)16-18-40/h3-14,19H,15-18,20H2,1-2H3,(H,36,41)(H,35,37,38) |
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| InChIKey | YKMMHHMQPMVYSR-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 82.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.62 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724985) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is YKMMHHMQPMVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)23-7-13-27(14-8-23)42-31(32,33)34)37-26-11-5-24(6-12-26)29(41)36-25-9-3-22(4-10-25)20-40-17-15-39(2)16-18-40/h3-14,19H,15-18,20H2,1-2H3,(H,36,41)(H,35,37,38).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 576.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).