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

C24H28N18O4 — CID 135979364

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1nc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2N)n1
InChIInChI=1S/C24H28N18O4/c1-10-15(33-35-19-12(14(44)9-43)7-28-39(19)4)17(25)41(37-10)23-30-22(27-3)31-24(32-23)42-18(26)16(11(2)38-42)34-36-20-13(21(45)46-6)8-29-40(20)5/h7-8,43H,9,25-26H2,1-6H3,(H,27,30,31,32)/b35-33+,36-34+
InChIKeyRLGRMZXKKMJMKX-LBYUQGKWSA-N
MW632.61 g/mol
LogP1.33
Rot. Bonds10

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979364) has the molecular formula C24H28N18O4 and a molecular weight of 632.61 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979364
Molecular FormulaC24H28N18O4
Molecular Weight632.61 g/mol
Exact Mass632.25
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1nc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2N)n1
InChIInChI=1S/C24H28N18O4/c1-10-15(33-35-19-12(14(44)9-43)7-28-39(19)4)17(25)41(37-10)23-30-22(27-3)31-24(32-23)42-18(26)16(11(2)38-42)34-36-20-13(21(45)46-6)8-29-40(20)5/h7-8,43H,9,25-26H2,1-6H3,(H,27,30,31,32)/b35-33+,36-34+
InChIKeyRLGRMZXKKMJMKX-LBYUQGKWSA-N
XLogP1.33
TPSA287.06 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-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-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979364) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CNc1nc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2N)n1.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is RLGRMZXKKMJMKX-LBYUQGKWSA-N. The full InChI is InChI=1S/C24H28N18O4/c1-10-15(33-35-19-12(14(44)9-43)7-28-39(19)4)17(25)41(37-10)23-30-22(27-3)31-24(32-23)42-18(26)16(11(2)38-42)34-36-20-13(21(45)46-6)8-29-40(20)5/h7-8,43H,9,25-26H2,1-6H3,(H,27,30,31,32)/b35-33+,36-34+.
What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 632.61 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(methylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).