About 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 83277968) has the molecular formula C29H26ClF2N7O
and a molecular weight of 562.02 g/mol. Its IUPAC name is 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
Molecular Properties
| Compound Name | 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine |
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| PubChem CID | 83277968 |
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| Molecular Formula | C29H26ClF2N7O |
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| Molecular Weight | 562.02 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine |
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| SMILES | COc1ccc(-c2nc(N3CCN(c4cc(Cl)ccc4C)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1 |
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| InChI | InChI=1S/C29H26ClF2N7O/c1-17-6-7-18(30)14-24(17)37-10-12-38(13-11-37)29-34-26(22-9-8-21(40-2)16-23(22)32)25-27(33)39(36-28(25)35-29)20-5-3-4-19(31)15-20/h3-9,14-16H,10-13,33H2,1-2H3 |
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| InChIKey | WQTKHERDAGRIRY-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 85.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 562.02 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 83277968) is 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCN(c4cc(Cl)ccc4C)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1.
What is the InChIKey of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WQTKHERDAGRIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O/c1-17-6-7-18(30)14-24(17)37-10-12-38(13-11-37)29-34-26(22-9-8-21(40-2)16-23(22)32)25-27(33)39(36-28(25)35-29)20-5-3-4-19(31)15-20/h3-9,14-16H,10-13,33H2,1-2H3.
What are the key properties of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 562.02 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 83277968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).