About [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
[4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (PubChem CID 59569496) has the molecular formula C26H29BN8O4
and a molecular weight of 528.38 g/mol. Its IUPAC name is [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.
Molecular Properties
| Compound Name | [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid |
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| PubChem CID | 59569496 |
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| Molecular Formula | C26H29BN8O4 |
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| Molecular Weight | 528.38 g/mol |
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| Exact Mass | 528.24 |
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| IUPAC Name | [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid |
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| SMILES | COc1ccc(-c2cnn(-c3nccc(C(=O)Nc4cnccc4N4CCN(B(C)O)CC4)n3)c2)cc1OC |
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| InChI | InChI=1S/C26H29BN8O4/c1-27(37)34-12-10-33(11-13-34)22-7-8-28-16-21(22)31-25(36)20-6-9-29-26(32-20)35-17-19(15-30-35)18-4-5-23(38-2)24(14-18)39-3/h4-9,14-17,37H,10-13H2,1-3H3,(H,31,36) |
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| InChIKey | BNHXATUAIZZVHP-UHFFFAOYSA-N |
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| XLogP | 2.23 |
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| TPSA | 130.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.38 |
| LogP ≤ 5 | 2.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (CID 59569496) is [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is COc1ccc(-c2cnn(-c3nccc(C(=O)Nc4cnccc4N4CCN(B(C)O)CC4)n3)c2)cc1OC.
What is the InChIKey of [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is BNHXATUAIZZVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN8O4/c1-27(37)34-12-10-33(11-13-34)22-7-8-28-16-21(22)31-25(36)20-6-9-29-26(32-20)35-17-19(15-30-35)18-4-5-23(38-2)24(14-18)39-3/h4-9,14-17,37H,10-13H2,1-3H3,(H,31,36).
What are the key properties of [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
[4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 528.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59569496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).