About 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 143646223) has the molecular formula C25H30N6O2
and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 143646223 |
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| Molecular Formula | C25H30N6O2 |
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| Molecular Weight | 446.56 g/mol |
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| Exact Mass | 446.24 |
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| IUPAC Name | 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCC(C(N)=O)CC4)c(N)c3)n2)c1C |
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| InChI | InChI=1S/C25H30N6O2/c1-15-5-4-6-19(16(15)2)21-14-30(3)25(33)24(29-21)28-18-7-8-22(20(26)13-18)31-11-9-17(10-12-31)23(27)32/h4-8,13-14,17H,9-12,26H2,1-3H3,(H2,27,32)(H,28,29) |
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| InChIKey | RMSYNVKUMKDXDC-UHFFFAOYSA-N |
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| XLogP | 3.09 |
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| TPSA | 119.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 446.56 |
| LogP ≤ 5 | 3.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 143646223) is 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is Cc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCC(C(N)=O)CC4)c(N)c3)n2)c1C.
What is the InChIKey of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is RMSYNVKUMKDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-5-4-6-19(16(15)2)21-14-30(3)25(33)24(29-21)28-18-7-8-22(20(26)13-18)31-11-9-17(10-12-31)23(27)32/h4-8,13-14,17H,9-12,26H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 143646223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).