methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C25H28N16O5 — CID 135979246

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)nc(OC)n2)c1N
InChIInChI=1S/C25H28N16O5/c1-11-18(32-34-22-13(15(43)10-42)8-28-38(22)3)20(26)40(36-11)16-7-17(31-25(30-16)46-6)41-21(27)19(12(2)37-41)33-35-23-14(24(44)45-5)9-29-39(23)4/h7-9,42H,10,26-27H2,1-6H3/b34-32+,35-33+
InChIKeyYLBMZSVHZCPVQV-XUXOKTBYSA-N
MW632.61 g/mol
LogP1.90
Rot. Bonds10

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979246) has the molecular formula C25H28N16O5 and a molecular weight of 632.61 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979246
Molecular FormulaC25H28N16O5
Molecular Weight632.61 g/mol
Exact Mass632.24
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)nc(OC)n2)c1N
InChIInChI=1S/C25H28N16O5/c1-11-18(32-34-22-13(15(43)10-42)8-28-38(22)3)20(26)40(36-11)16-7-17(31-25(30-16)46-6)41-21(27)19(12(2)37-41)33-35-23-14(24(44)45-5)9-29-39(23)4/h7-9,42H,10,26-27H2,1-6H3/b34-32+,35-33+
InChIKeyYLBMZSVHZCPVQV-XUXOKTBYSA-N
XLogP1.90
TPSA271.37 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979246) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)nc(OC)n2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is YLBMZSVHZCPVQV-XUXOKTBYSA-N. The full InChI is InChI=1S/C25H28N16O5/c1-11-18(32-34-22-13(15(43)10-42)8-28-38(22)3)20(26)40(36-11)16-7-17(31-25(30-16)46-6)41-21(27)19(12(2)37-41)33-35-23-14(24(44)45-5)9-29-39(23)4/h7-9,42H,10,26-27H2,1-6H3/b34-32+,35-33+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 632.61 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 21 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-methylpyrazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).