About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine (PubChem CID 157188878) has the molecular formula C26H25F2N7O
and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine |
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| PubChem CID | 157188878 |
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| Molecular Formula | C26H25F2N7O |
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| Molecular Weight | 489.53 g/mol |
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| Exact Mass | 489.21 |
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| IUPAC Name | 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine |
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| SMILES | [C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)cn2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2 |
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| InChI | InChI=1S/C26H25F2N7O/c1-4-34-7-9-35(10-8-34)17-5-6-22(30-14-17)33-25-24(29-3)26(32-15-31-25)36-21-13-20(27)18-11-16(2)12-19(18)23(21)28/h5-6,12-15H,4,7-11H2,1-2H3,(H,30,31,32,33) |
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| InChIKey | SGNOYZATCQOZSE-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 70.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 489.53 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine?
The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine (CID 157188878) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine.
What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine?
The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine is [C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)cn2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.
What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine?
The InChIKey is SGNOYZATCQOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-4-34-7-9-35(10-8-34)17-5-6-22(30-14-17)33-25-24(29-3)26(32-15-31-25)36-21-13-20(27)18-11-16(2)12-19(18)23(21)28/h5-6,12-15H,4,7-11H2,1-2H3,(H,30,31,32,33).
What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine?
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine has a molecular weight of 489.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-isocyanopyrimidin-4-amine is sourced from PubChem (CID 157188878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).