About 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167125698) has the molecular formula C24H30F3N7O
and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 167125698 |
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| Molecular Formula | C24H30F3N7O |
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| Molecular Weight | 489.55 g/mol |
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| Exact Mass | 489.25 |
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| IUPAC Name | 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | [H]/N=C(\c1cccc(C(F)(F)F)c1)c1c(N)ncnc1NCCCCCN1CCN(C(=O)C=C)CC1 |
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| InChI | InChI=1S/C24H30F3N7O/c1-2-19(35)34-13-11-33(12-14-34)10-5-3-4-9-30-23-20(22(29)31-16-32-23)21(28)17-7-6-8-18(15-17)24(25,26)27/h2,6-8,15-16,28H,1,3-5,9-14H2,(H3,29,30,31,32)/b28-21+ |
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| InChIKey | LDDUJZJJYMQFEX-SGWCAAJKSA-N |
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| XLogP | 3.41 |
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| TPSA | 111.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.55 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 167125698) is 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C(\c1cccc(C(F)(F)F)c1)c1c(N)ncnc1NCCCCCN1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LDDUJZJJYMQFEX-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-2-19(35)34-13-11-33(12-14-34)10-5-3-4-9-30-23-20(22(29)31-16-32-23)21(28)17-7-6-8-18(15-17)24(25,26)27/h2,6-8,15-16,28H,1,3-5,9-14H2,(H3,29,30,31,32)/b28-21+.
What are the key properties of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 489.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167125698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).