About tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate
tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate (PubChem CID 90421267) has the molecular formula C27H36N6O6
and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate |
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| PubChem CID | 90421267 |
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| Molecular Formula | C27H36N6O6 |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.27 |
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| IUPAC Name | tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate |
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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)OC(C)(C)C |
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| InChI | InChI=1S/C27H36N6O6/c1-15-18-20(30-19(29-15)16-11-13-17(28)14-12-16)33(24(36)39-27(8,9)10)31-21(18)32(22(34)37-25(2,3)4)23(35)38-26(5,6)7/h11-14H,28H2,1-10H3 |
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| InChIKey | JPTUHNMNPNBYGP-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 151.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate (CID 90421267) is tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate is Cc1nc(-c2ccc(N)cc2)nc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The InChIKey is JPTUHNMNPNBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-15-18-20(30-19(29-15)16-11-13-17(28)14-12-16)33(24(36)39-27(8,9)10)31-21(18)32(22(34)37-25(2,3)4)23(35)38-26(5,6)7/h11-14H,28H2,1-10H3.
What are the key properties of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 90421267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).