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

C32H28N18O4 — CID 135979380

IUPACmethyl 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
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C32H28N18O4/c1-47-30(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/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+
InChIKeySRGQCJQUFDSUKU-CHQNLTHESA-N
MW728.70 g/mol
LogP3.40
Rot. Bonds11

About 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-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 135979380) has the molecular formula C32H28N18O4 and a molecular weight of 728.70 g/mol. Its IUPAC name is 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 Namemethyl 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 CID135979380
Molecular FormulaC32H28N18O4
Molecular Weight728.70 g/mol
Exact Mass728.25
IUPAC Namemethyl 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
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C32H28N18O4/c1-47-30(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/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+
InChIKeySRGQCJQUFDSUKU-CHQNLTHESA-N
XLogP3.40
TPSA287.92 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-[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 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-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-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 135979380) is 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-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-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)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-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 SRGQCJQUFDSUKU-CHQNLTHESA-N. The full InChI is InChI=1S/C32H28N18O4/c1-47-30(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/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+.
What are the key properties of 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-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 728.70 g/mol, XLogP of 3.40, 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-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 135979380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).