About 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one (PubChem CID 169220192) has the molecular formula C22H23BrF3N7O2
and a molecular weight of 554.37 g/mol. Its IUPAC name is 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one.
Molecular Properties
| Compound Name | 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one |
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| PubChem CID | 169220192 |
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| Molecular Formula | C22H23BrF3N7O2 |
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| Molecular Weight | 554.37 g/mol |
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| Exact Mass | 553.10 |
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| IUPAC Name | 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one |
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| SMILES | CC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NCc1n[nH]c(=O)c2ccc(Br)cc12 |
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| InChI | InChI=1S/C22H23BrF3N7O2/c1-13(27-12-18-17-9-15(23)2-3-16(17)20(35)31-30-18)8-19(34)32-4-6-33(7-5-32)21-28-10-14(11-29-21)22(24,25)26/h2-3,9-11,13,27H,4-8,12H2,1H3,(H,31,35) |
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| InChIKey | UXFBFWKGQXETLP-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 107.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.37 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one (CID 169220192) is 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one is CC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NCc1n[nH]c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one?
The InChIKey is UXFBFWKGQXETLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N7O2/c1-13(27-12-18-17-9-15(23)2-3-16(17)20(35)31-30-18)8-19(34)32-4-6-33(7-5-32)21-28-10-14(11-29-21)22(24,25)26/h2-3,9-11,13,27H,4-8,12H2,1H3,(H,31,35).
What are the key properties of 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one?
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one has a molecular weight of 554.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 169220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).