About [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
[5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 175634800) has the molecular formula C43H44Cl2N13O5+
and a molecular weight of 893.82 g/mol. Its IUPAC name is [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
Molecular Properties
| Compound Name | [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate |
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| PubChem CID | 175634800 |
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| Molecular Formula | C43H44Cl2N13O5+ |
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| Molecular Weight | 893.82 g/mol |
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| Exact Mass | 892.30 |
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| IUPAC Name | [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate |
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| SMILES | Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ncc(-[n+]2c(Cl)cc(-c3nn(C)c(C(=O)OCCN4CCOCC4)c3Cc3ccccc3)nc2N)n1C |
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| InChI | InChI=1S/C43H43Cl2N13O5/c1-54-34(25-63-41(60)39-28(20-26-10-6-4-7-11-26)36(52-56(39)3)30-22-32(44)51-42(46)49-30)48-24-35(54)58-33(45)23-31(50-43(58)47)37-29(21-27-12-8-5-9-13-27)38(55(2)53-37)40(59)62-19-16-57-14-17-61-18-15-57/h4-13,22-24,47H,14-21,25H2,1-3H3,(H2,46,49,51)/p+1 |
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| InChIKey | ZYOWQNGTNDZGMD-UHFFFAOYSA-O |
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| XLogP | 4.18 |
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| TPSA | 213.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 893.82 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 175634800) is [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ncc(-[n+]2c(Cl)cc(-c3nn(C)c(C(=O)OCCN4CCOCC4)c3Cc3ccccc3)nc2N)n1C.
What is the InChIKey of [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is ZYOWQNGTNDZGMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43Cl2N13O5/c1-54-34(25-63-41(60)39-28(20-26-10-6-4-7-11-26)36(52-56(39)3)30-22-32(44)51-42(46)49-30)48-24-35(54)58-33(45)23-31(50-43(58)47)37-29(21-27-12-8-5-9-13-27)38(55(2)53-37)40(59)62-19-16-57-14-17-61-18-15-57/h4-13,22-24,47H,14-21,25H2,1-3H3,(H2,46,49,51)/p+1.
What are the key properties of [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
[5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 893.82 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-4-[4-benzyl-1-methyl-5-(2-morpholin-4-ylethoxycarbonyl)pyrazol-3-yl]-6-chloropyrimidin-1-ium-1-yl]-1-methylimidazol-2-yl]methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 175634800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).