About 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 122519378) has the molecular formula C26H27F3N6O
and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine |
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| PubChem CID | 122519378 |
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| Molecular Formula | C26H27F3N6O |
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| Molecular Weight | 496.54 g/mol |
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| Exact Mass | 496.22 |
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| IUPAC Name | 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine |
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| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(F)F)cc2)CC1 |
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| InChI | InChI=1S/C26H27F3N6O/c1-3-34-10-12-35(13-11-34)18-6-4-17(5-7-18)33-25-22(24(28)29)26(31-15-30-25)36-21-9-8-20-19(23(21)27)14-16(2)32-20/h4-9,14-15,24,32H,3,10-13H2,1-2H3,(H,30,31,33) |
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| InChIKey | ZVBKTFHIXLURRT-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 69.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.54 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The IUPAC name of 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 122519378) is 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(F)F)cc2)CC1.
What is the InChIKey of 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The InChIKey is ZVBKTFHIXLURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-3-34-10-12-35(13-11-34)18-6-4-17(5-7-18)33-25-22(24(28)29)26(31-15-30-25)36-21-9-8-20-19(23(21)27)14-16(2)32-20/h4-9,14-15,24,32H,3,10-13H2,1-2H3,(H,30,31,33).
What are the key properties of 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 496.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 122519378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).