[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

C₄₃H₄₄Cl₂N₁₃O₅+ — CID 175634800

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
• PubChem CID: 175634800
• Molecular Formula: C₄₃H₄₄Cl₂N₁₃O₅+
• Molecular Weight: 893.82 g/mol
• Exact Mass: 892.30
• 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
• 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
• 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
• InChIKey: ZYOWQNGTNDZGMD-UHFFFAOYSA-O
• XLogP: 4.18
• TPSA: 213.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 175634800 — identifiers, structure, computed properties (public domain)

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