About (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 142446462) has the molecular formula C23H22BrF2N7
and a molecular weight of 514.38 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
Molecular Properties
| Compound Name | (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine |
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| PubChem CID | 142446462 |
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| Molecular Formula | C23H22BrF2N7 |
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| Molecular Weight | 514.38 g/mol |
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| Exact Mass | 513.11 |
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| IUPAC Name | (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine |
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| SMILES | C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1 |
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| InChI | InChI=1S/C23H22BrF2N7/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1 |
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| InChIKey | XNSGHCPMCQLCQZ-QHCPKHFHSA-N |
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| XLogP | 3.71 |
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| TPSA | 75.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.38 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 142446462) is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is XNSGHCPMCQLCQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BrF2N7/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 514.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 142446462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).