About 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807984) has the molecular formula C32H33F2N7
and a molecular weight of 553.66 g/mol. Its IUPAC name is 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
Molecular Properties
| Compound Name | 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine |
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| PubChem CID | 42807984 |
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| Molecular Formula | C32H33F2N7 |
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| Molecular Weight | 553.66 g/mol |
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| Exact Mass | 553.28 |
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| IUPAC Name | 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine |
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| SMILES | CC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccc(F)cc4)c4c(N)n(-c5cccc(F)c5)nc4n3)CC2)cc1 |
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| InChI | InChI=1S/C32H33F2N7/c1-32(2,3)23-11-7-21(8-12-23)20-39-15-17-40(18-16-39)31-36-28(22-9-13-24(33)14-10-22)27-29(35)41(38-30(27)37-31)26-6-4-5-25(34)19-26/h4-14,19H,15-18,20,35H2,1-3H3 |
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| InChIKey | QYTPJCMQFBODQV-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 76.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.66 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807984) is 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccc(F)cc4)c4c(N)n(-c5cccc(F)c5)nc4n3)CC2)cc1.
What is the InChIKey of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is QYTPJCMQFBODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7/c1-32(2,3)23-11-7-21(8-12-23)20-39-15-17-40(18-16-39)31-36-28(22-9-13-24(33)14-10-22)27-29(35)41(38-30(27)37-31)26-6-4-5-25(34)19-26/h4-14,19H,15-18,20,35H2,1-3H3.
What are the key properties of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 553.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).