About 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 122520742) has the molecular formula C25H24F4N6O
and a molecular weight of 500.50 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine |
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| PubChem CID | 122520742 |
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| Molecular Formula | C25H24F4N6O |
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| Molecular Weight | 500.50 g/mol |
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| Exact Mass | 500.19 |
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| IUPAC Name | 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine |
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| SMILES | Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(F)F)cc(F)c2[nH]1 |
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| InChI | InChI=1S/C25H24F4N6O/c1-14-11-17-21(27)19(12-18(26)22(17)32-14)36-25-20(23(28)29)24(30-13-31-25)33-15-3-5-16(6-4-15)35-9-7-34(2)8-10-35/h3-6,11-13,23,32H,7-10H2,1-2H3,(H,30,31,33) |
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| InChIKey | IMSFJJQFFOWHJU-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.50 |
| LogP ≤ 5 | 5.77 |
| 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)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 122520742) is 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(F)F)cc(F)c2[nH]1.
What is the InChIKey of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The InChIKey is IMSFJJQFFOWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O/c1-14-11-17-21(27)19(12-18(26)22(17)32-14)36-25-20(23(28)29)24(30-13-31-25)33-15-3-5-16(6-4-15)35-9-7-34(2)8-10-35/h3-6,11-13,23,32H,7-10H2,1-2H3,(H,30,31,33).
What are the key properties of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 500.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 122520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).