methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C35H38N18O6 — CID 135979346

About methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979346) has the molecular formula C35H38N18O6 and a molecular weight of 806.81 g/mol. Its IUPAC name is methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 135979346
• Molecular Formula: C35H38N18O6
• Molecular Weight: 806.81 g/mol
• Exact Mass: 806.32
• IUPAC Name: methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2ncccn2)c1NC(=O)CCCCCC(=O)Nc1c(/N=N/c2c(C(=O)CO)cnn2C)c(C)nn1-c1ncccn1
• InChI: InChI=1S/C35H38N18O6/c1-20-27(44-46-29-22(24(55)19-54)17-40-50(29)3)31(52(48-20)34-36-13-9-14-37-34)42-25(56)11-7-6-8-12-26(57)43-32-28(21(2)49-53(32)35-38-15-10-16-39-35)45-47-30-23(33(58)59-5)18-41-51(30)4/h9-10,13-18,54H,6-8,11-12,19H2,1-5H3,(H,42,56)(H,43,57)/b46-44+,47-45+
• InChIKey: QBEGTRXPUDKUAO-NFAUJPPVSA-N
• XLogP: 4.04
• TPSA: 294.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.81
LogP ≤ 5	4.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979346) is methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2ncccn2)c1NC(=O)CCCCCC(=O)Nc1c(/N=N/c2c(C(=O)CO)cnn2C)c(C)nn1-c1ncccn1.

What is the InChIKey of methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is QBEGTRXPUDKUAO-NFAUJPPVSA-N. The full InChI is InChI=1S/C35H38N18O6/c1-20-27(44-46-29-22(24(55)19-54)17-40-50(29)3)31(52(48-20)34-36-13-9-14-37-34)42-25(56)11-7-6-8-12-26(57)43-32-28(21(2)49-53(32)35-38-15-10-16-39-35)45-47-30-23(33(58)59-5)18-41-51(30)4/h9-10,13-18,54H,6-8,11-12,19H2,1-5H3,(H,42,56)(H,43,57)/b46-44+,47-45+.

What are the key properties of methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 806.81 g/mol, XLogP of 4.04, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[7-[[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl]amino]-7-oxoheptanoyl]amino]-3-methyl-1-pyrimidin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).