About azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (PubChem CID 122520527) has the molecular formula C29H31F2N7O2
and a molecular weight of 547.61 g/mol. Its IUPAC name is azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
Molecular Properties
| Compound Name | azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone |
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| PubChem CID | 122520527 |
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| Molecular Formula | C29H31F2N7O2 |
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| Molecular Weight | 547.61 g/mol |
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| Exact Mass | 547.25 |
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| IUPAC Name | azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone |
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| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc2F)CC1 |
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| InChI | InChI=1S/C29H31F2N7O2/c1-3-36-11-13-37(14-12-36)23-7-5-19(16-21(23)30)35-27-25(29(39)38-9-4-10-38)28(33-17-32-27)40-24-8-6-22-20(26(24)31)15-18(2)34-22/h5-8,15-17,34H,3-4,9-14H2,1-2H3,(H,32,33,35) |
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| InChIKey | DAJNVFBHIUJQMK-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 547.61 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (CID 122520527) is azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc2F)CC1.
What is the InChIKey of azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The InChIKey is DAJNVFBHIUJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-3-36-11-13-37(14-12-36)23-7-5-19(16-21(23)30)35-27-25(29(39)38-9-4-10-38)28(33-17-32-27)40-24-8-6-22-20(26(24)31)15-18(2)34-22/h5-8,15-17,34H,3-4,9-14H2,1-2H3,(H,32,33,35).
What are the key properties of azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone has a molecular weight of 547.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).