About tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 70830094) has the molecular formula C30H34N8O5
and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 70830094 |
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| Molecular Formula | C30H34N8O5 |
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| Molecular Weight | 586.65 g/mol |
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| Exact Mass | 586.27 |
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| IUPAC Name | tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| SMILES | COc1ccc(-c2cnn(-c3nccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c2)cc1OC |
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| InChI | InChI=1S/C30H34N8O5/c1-30(2,3)43-29(40)37-14-12-36(13-15-37)24-9-10-31-18-23(24)34-27(39)22-8-11-32-28(35-22)38-19-21(17-33-38)20-6-7-25(41-4)26(16-20)42-5/h6-11,16-19H,12-15H2,1-5H3,(H,34,39) |
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| InChIKey | IIOPILWNRGVLCP-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 136.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.65 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 70830094) is tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1ccc(-c2cnn(-c3nccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c2)cc1OC.
What is the InChIKey of tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IIOPILWNRGVLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-30(2,3)43-29(40)37-14-12-36(13-15-37)24-9-10-31-18-23(24)34-27(39)22-8-11-32-28(35-22)38-19-21(17-33-38)20-6-7-25(41-4)26(16-20)42-5/h6-11,16-19H,12-15H2,1-5H3,(H,34,39).
What are the key properties of tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 586.65 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 70830094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).