About 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid
6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid (PubChem CID 90421631) has the molecular formula C23H28N6O6
and a molecular weight of 484.51 g/mol. Its IUPAC name is 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid |
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| PubChem CID | 90421631 |
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| Molecular Formula | C23H28N6O6 |
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| Molecular Weight | 484.51 g/mol |
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| Exact Mass | 484.21 |
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| IUPAC Name | 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid |
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| SMILES | Cc1nc(-c2ccc(N)cc2)nc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C(=O)O |
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| InChI | InChI=1S/C23H28N6O6/c1-12-15-17(26-16(25-12)13-8-10-14(24)11-9-13)29(19(30)31)27-18(15)28(20(32)34-22(2,3)4)21(33)35-23(5,6)7/h8-11H,24H2,1-7H3,(H,30,31) |
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| InChIKey | CSWGINXGIAWXPB-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 162.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.51 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid?
The IUPAC name of 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid (CID 90421631) is 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid?
The canonical SMILES for 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid is Cc1nc(-c2ccc(N)cc2)nc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C(=O)O.
What is the InChIKey of 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid?
The InChIKey is CSWGINXGIAWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-12-15-17(26-16(25-12)13-8-10-14(24)11-9-13)29(19(30)31)27-18(15)28(20(32)34-22(2,3)4)21(33)35-23(5,6)7/h8-11H,24H2,1-7H3,(H,30,31).
What are the key properties of 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid?
6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 90421631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).