About (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
(1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 142446454) has the molecular formula C27H27ClFN9
and a molecular weight of 532.03 g/mol. Its IUPAC name is (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
Molecular Properties
| Compound Name | (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine |
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| PubChem CID | 142446454 |
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| Molecular Formula | C27H27ClFN9 |
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| Molecular Weight | 532.03 g/mol |
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| Exact Mass | 531.21 |
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| IUPAC Name | (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine |
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| SMILES | Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(Cl)cnn3c2)cn1 |
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| InChI | InChI=1S/C27H27ClFN9/c1-27(30,20-3-5-22(29)6-4-20)21-13-31-26(32-14-21)37-9-7-36(8-10-37)25-23(28)15-34-38-17-18(11-24(25)38)19-12-33-35(2)16-19/h3-6,11-17H,7-10,30H2,1-2H3/t27-/m0/s1 |
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| InChIKey | YBLTZZSNMXRWQX-MHZLTWQESA-N |
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| XLogP | 3.87 |
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| TPSA | 93.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.03 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[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-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 142446454) is (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[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-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(Cl)cnn3c2)cn1.
What is the InChIKey of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is YBLTZZSNMXRWQX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27ClFN9/c1-27(30,20-3-5-22(29)6-4-20)21-13-31-26(32-14-21)37-9-7-36(8-10-37)25-23(28)15-34-38-17-18(11-24(25)38)19-12-33-35(2)16-19/h3-6,11-17H,7-10,30H2,1-2H3/t27-/m0/s1.
What are the key properties of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
(1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 532.03 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 142446454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).