About 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide (PubChem CID 91304135) has the molecular formula C25H26ClN9O
and a molecular weight of 504.00 g/mol. Its IUPAC name is 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide |
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| PubChem CID | 91304135 |
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| Molecular Formula | C25H26ClN9O |
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| Molecular Weight | 504.00 g/mol |
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| Exact Mass | 503.19 |
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| IUPAC Name | 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide |
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| SMILES | NC(=O)N1CCN(CCc2cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc(Cl)n2)CC1 |
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| InChI | InChI=1S/C25H26ClN9O/c26-23-17-19(16-18(30-23)8-11-33-12-14-34(15-13-33)24(27)36)31-25-28-9-6-21(32-25)22-7-10-29-35(22)20-4-2-1-3-5-20/h1-7,9-10,16-17H,8,11-15H2,(H2,27,36)(H,28,30,31,32) |
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| InChIKey | PQDQZAPIMDCSDE-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 118.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.00 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide (CID 91304135) is 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide is NC(=O)N1CCN(CCc2cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc(Cl)n2)CC1.
What is the InChIKey of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The InChIKey is PQDQZAPIMDCSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O/c26-23-17-19(16-18(30-23)8-11-33-12-14-34(15-13-33)24(27)36)31-25-28-9-6-21(32-25)22-7-10-29-35(22)20-4-2-1-3-5-20/h1-7,9-10,16-17H,8,11-15H2,(H2,27,36)(H,28,30,31,32).
What are the key properties of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide has a molecular weight of 504.00 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 91304135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).