methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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

C92H88N50O12 — CID 159945705

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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 159945705) has the molecular formula C92H88N50O12 and a molecular weight of 2086.05 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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: 159945705
• Molecular Formula: C92H88N50O12
• Molecular Weight: 2086.05 g/mol
• Exact Mass: 2084.78
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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
• SMILES: COC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(C)nn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N.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/C34H30N16O4.C32H28N18O4.C26H30N16O4/c1-47-32(21(15-39-47)23(52)17-51)43-41-28-26(19-10-6-4-7-11-19)45-49(30(28)35)24-14-25(38-18-37-24)50-31(36)29(27(46-50)20-12-8-5-9-13-20)42-44-33-22(34(53)54-3)16-40-48(33)2;1-47-30(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;1-11-18(15(44)9-43)24(39(5)35-11)33-31-20-13(3)37-41(22(20)27)16-8-17(30-10-29-16)42-23(28)21(14(4)38-42)32-34-25-19(26(45)46-7)12(2)36-40(25)6/h4-16,18,51H,17,35-36H2,1-3H3;4-14,16,51H,15,33-34H2,1-3H3;8,10,43H,9,27-28H2,1-7H3/b2*43-41+,44-42+;33-31+,34-32+
• InChIKey: OBLNPHPEJYWOKG-RMNQBMLPSA-N
• XLogP: 10.51
• TPSA: 812.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 62
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.05
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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?

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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 (CID 159945705) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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.

What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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?

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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 is COC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(C)nn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N.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)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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?

The InChIKey is OBLNPHPEJYWOKG-RMNQBMLPSA-N. The full InChI is InChI=1S/C34H30N16O4.C32H28N18O4.C26H30N16O4/c1-47-32(21(15-39-47)23(52)17-51)43-41-28-26(19-10-6-4-7-11-19)45-49(30(28)35)24-14-25(38-18-37-24)50-31(36)29(27(46-50)20-12-8-5-9-13-20)42-44-33-22(34(53)54-3)16-40-48(33)2;1-47-30(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;1-11-18(15(44)9-43)24(39(5)35-11)33-31-20-13(3)37-41(22(20)27)16-8-17(30-10-29-16)42-23(28)21(14(4)38-42)32-34-25-19(26(45)46-7)12(2)36-40(25)6/h4-16,18,51H,17,35-36H2,1-3H3;4-14,16,51H,15,33-34H2,1-3H3;8,10,43H,9,27-28H2,1-7H3/b2*43-41+,44-42+;33-31+,34-32+.

What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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?

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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 2086.05 g/mol, XLogP of 10.51, 31 rotatable bonds, 9 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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 is sourced from PubChem (CID 159945705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).