About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 90431605) has the molecular formula C27H27ClN8O
and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine |
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| PubChem CID | 90431605 |
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| Molecular Formula | C27H27ClN8O |
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| Molecular Weight | 515.02 g/mol |
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| Exact Mass | 514.20 |
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| IUPAC Name | 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine |
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| SMILES | Cc1cc2c(Cl)c(Oc3nc(Nc4cc(-c5ccccc5)[nH]n4)cc(N4CCN(C)CC4)n3)ccc2[nH]1 |
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| InChI | InChI=1S/C27H27ClN8O/c1-17-14-19-20(29-17)8-9-22(26(19)28)37-27-31-23(16-25(32-27)36-12-10-35(2)11-13-36)30-24-15-21(33-34-24)18-6-4-3-5-7-18/h3-9,14-16,29H,10-13H2,1-2H3,(H2,30,31,32,33,34) |
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| InChIKey | AYAINOWGBZMQFO-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 97.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.02 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 90431605) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(Nc4cc(-c5ccccc5)[nH]n4)cc(N4CCN(C)CC4)n3)ccc2[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is AYAINOWGBZMQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O/c1-17-14-19-20(29-17)8-9-22(26(19)28)37-27-31-23(16-25(32-27)36-12-10-35(2)11-13-36)30-24-15-21(33-34-24)18-6-4-3-5-7-18/h3-9,14-16,29H,10-13H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 515.02 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 90431605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).