About 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 59690292) has the molecular formula C22H24ClN9
and a molecular weight of 449.95 g/mol. Its IUPAC name is 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide |
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| PubChem CID | 59690292 |
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| Molecular Formula | C22H24ClN9 |
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| Molecular Weight | 449.95 g/mol |
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| Exact Mass | 449.18 |
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| IUPAC Name | 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide |
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| SMILES | CC(C)C1CN(c2cc(Cl)nc(N)n2)CCN1/C(=N/c1cccc2ncccc12)NC#N |
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| InChI | InChI=1S/C22H24ClN9/c1-14(2)18-12-31(20-11-19(23)29-21(25)30-20)9-10-32(18)22(27-13-24)28-17-7-3-6-16-15(17)5-4-8-26-16/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,27,28)(H2,25,29,30) |
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| InChIKey | UONDGQIPNQAMNX-UHFFFAOYSA-N |
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| XLogP | 3.17 |
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| TPSA | 119.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 449.95 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 59690292) is 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2cc(Cl)nc(N)n2)CCN1/C(=N/c1cccc2ncccc12)NC#N.
What is the InChIKey of 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The InChIKey is UONDGQIPNQAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN9/c1-14(2)18-12-31(20-11-19(23)29-21(25)30-20)9-10-32(18)22(27-13-24)28-17-7-3-6-16-15(17)5-4-8-26-16/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,27,28)(H2,25,29,30).
What are the key properties of 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 449.95 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).