About N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide
N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide (PubChem CID 165391578) has the molecular formula C29H23FN8O2
and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide.
Molecular Properties
| Compound Name | N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide |
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| PubChem CID | 165391578 |
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| Molecular Formula | C29H23FN8O2 |
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| Molecular Weight | 534.56 g/mol |
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| Exact Mass | 534.19 |
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| IUPAC Name | N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide |
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| SMILES | CC#CC(=O)Nc1ccc(-c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1 |
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| InChI | InChI=1S/C29H23FN8O2/c1-4-5-26(39)35-21-9-6-19(7-10-21)27-23(16-32-28(37-27)36-22-15-33-38(3)17-22)20-8-11-25(24(30)14-20)40-29-31-13-12-18(2)34-29/h6-17H,1-3H3,(H,35,39)(H,32,36,37) |
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| InChIKey | IFDYUHNDIPMTBN-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 119.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.56 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide?
The IUPAC name of N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide (CID 165391578) is N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(-c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1.
What is the InChIKey of N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide?
The InChIKey is IFDYUHNDIPMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O2/c1-4-5-26(39)35-21-9-6-19(7-10-21)27-23(16-32-28(37-27)36-22-15-33-38(3)17-22)20-8-11-25(24(30)14-20)40-29-31-13-12-18(2)34-29/h6-17H,1-3H3,(H,35,39)(H,32,36,37).
What are the key properties of N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide?
N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide has a molecular weight of 534.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 165391578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).