Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C₃₂H₂₈N₁₈O₄ — CID 135979380

About Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979380) has the molecular formula C₃₂H₂₈N₁₈O₄ and a molecular weight of 728.70 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 135979380
• Molecular Formula: C₃₂H₂₈N₁₈O₄
• Molecular Weight: 728.70 g/mol
• Exact Mass: 728.25
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N
• InChI: InChI=1S/C32H28N18O4/c1-47-30(17(13-39-47)21(52)15-51)43-41-26-24(19-8-4-6-10-35-19)45-49(28(26)33)22-12-23(38-16-37-22)50-29(34)27(25(46-50)20-9-5-7-11-36-20)42-44-31-18(32(53)54-3)14-40-48(31)2/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+
• InChIKey: SRGQCJQUFDSUKU-CHQNLTHESA-N
• XLogP: 3.40
• TPSA: 287.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979380) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N.

What is the InChIKey of Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is SRGQCJQUFDSUKU-CHQNLTHESA-N. The full InChI is InChI=1S/C32H28N18O4/c1-47-30(17(13-39-47)21(52)15-51)43-41-26-24(19-8-4-6-10-35-19)45-49(28(26)33)22-12-23(38-16-37-22)50-29(34)27(25(46-50)20-9-5-7-11-36-20)42-44-31-18(32(53)54-3)14-40-48(31)2/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+.

What are the key properties of Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 728.70 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135979380 — identifiers, structure, computed properties (public domain)

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