About 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide
4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide (PubChem CID 20802967) has the molecular formula C22H25ClN8O2
and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide |
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| PubChem CID | 20802967 |
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| Molecular Formula | C22H25ClN8O2 |
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| Molecular Weight | 468.95 g/mol |
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| Exact Mass | 468.18 |
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| IUPAC Name | 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(NNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1 |
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| InChI | InChI=1S/C22H25ClN8O2/c1-12(2)27-21-22(33)31(18(19(23)28-21)14-4-3-5-15(24)10-14)11-17(32)30-29-16-8-6-13(7-9-16)20(25)26/h3-10,12,29H,11,24H2,1-2H3,(H3,25,26)(H,27,28)(H,30,32) |
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| InChIKey | NSOYYXSKFBIRKL-UHFFFAOYSA-N |
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| XLogP | 2.39 |
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| TPSA | 163.94 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.95 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide (CID 20802967) is 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?
The InChIKey is NSOYYXSKFBIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O2/c1-12(2)27-21-22(33)31(18(19(23)28-21)14-4-3-5-15(24)10-14)11-17(32)30-29-16-8-6-13(7-9-16)20(25)26/h3-10,12,29H,11,24H2,1-2H3,(H3,25,26)(H,27,28)(H,30,32).
What are the key properties of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?
4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide has a molecular weight of 468.95 g/mol, XLogP of 2.39, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 20802967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).