Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C₆₂H₅₀N₃₈O₈ — CID 136592692

About Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 136592692) has the molecular formula C₆₂H₅₀N₃₈O₈ and a molecular weight of 1455.34 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• PubChem CID: 136592692
• Molecular Formula: C₆₂H₅₀N₃₈O₈
• Molecular Weight: 1455.34 g/mol
• Exact Mass: 1454.47
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ncccn4)c3N)ncn2)c1N
• InChI: InChI=1S/C32H26N18O4.C30H24N20O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23;1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-16H,33-34H2,1-3H3;4-14H,31-32H2,1-3H3/b2*43-41+,44-42+
• InChIKey: AQEOTMOYZRITIP-GCQLDMBBSA-N
• XLogP: 6.37
• TPSA: 595.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.34
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The IUPAC name of Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 136592692) is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ncccn4)c3N)ncn2)c1N.

What is the InChIKey of Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The InChIKey is AQEOTMOYZRITIP-GCQLDMBBSA-N. The full InChI is InChI=1S/C32H26N18O4.C30H24N20O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23;1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-16H,33-34H2,1-3H3;4-14H,31-32H2,1-3H3/b2*43-41+,44-42+.

What are the key properties of Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 1455.34 g/mol, XLogP of 6.37, 22 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136592692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136592692 — identifiers, structure, computed properties (public domain)

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