About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135979385) has the molecular formula C34H32N18O4
and a molecular weight of 756.75 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate |
|---|
| PubChem CID | 135979385 |
|---|
| Molecular Formula | C34H32N18O4 |
|---|
| Molecular Weight | 756.75 g/mol |
|---|
| Exact Mass | 756.29 |
|---|
| IUPAC Name | methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate |
|---|
| SMILES | COC(=O)c1c(-c2ccccn2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccn5)nn4C)c3N)ncn2)c1N |
|---|
| InChI | InChI=1S/C34H32N18O4/c1-17-26(41-43-32-24(21(54)15-53)28(47-49(32)3)19-10-6-8-12-37-19)30(35)51(45-17)22-14-23(40-16-39-22)52-31(36)27(18(2)46-52)42-44-33-25(34(55)56-5)29(48-50(33)4)20-11-7-9-13-38-20/h6-14,16,53H,15,35-36H2,1-5H3/b43-41+,44-42+ |
|---|
| InChIKey | XFOWVSNIDJJKML-CHQNLTHESA-N |
|---|
| XLogP | 4.01 |
|---|
| TPSA | 287.92 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 22 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 56 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 756.75 |
| LogP ≤ 5 | 4.01 |
| 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'} |
|---|
Analyze methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (CID 135979385) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccn2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccn5)nn4C)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is XFOWVSNIDJJKML-CHQNLTHESA-N. The full InChI is InChI=1S/C34H32N18O4/c1-17-26(41-43-32-24(21(54)15-53)28(47-49(32)3)19-10-6-8-12-37-19)30(35)51(45-17)22-14-23(40-16-39-22)52-31(36)27(18(2)46-52)42-44-33-25(34(55)56-5)29(48-50(33)4)20-11-7-9-13-38-20/h6-14,16,53H,15,35-36H2,1-5H3/b43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 756.75 g/mol, XLogP of 4.01, 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-methyl-3-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135979385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).