About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 87127621) has the molecular formula C28H27FN8O2S
and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea |
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| PubChem CID | 87127621 |
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| Molecular Formula | C28H27FN8O2S |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.20 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea |
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| SMILES | CN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)CC1 |
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| InChI | InChI=1S/C28H27FN8O2S/c1-35-9-11-37(12-10-35)19-3-5-24-26(13-19)40-28(33-24)34-27(38)32-23-6-4-20(14-22(23)29)39-21-7-8-30-25(15-21)18-16-31-36(2)17-18/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38) |
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| InChIKey | WHYXXIIQPUVSJP-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 100.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 558.64 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea (CID 87127621) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea is CN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)CC1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is WHYXXIIQPUVSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2S/c1-35-9-11-37(12-10-35)19-3-5-24-26(13-19)40-28(33-24)34-27(38)32-23-6-4-20(14-22(23)29)39-21-7-8-30-25(15-21)18-16-31-36(2)17-18/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 558.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87127621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).