methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C30H26N20O4 — CID 135979352

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ncccn4)c3N)ncn2)c1N
InChIInChI=1S/C30H26N20O4/c1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-12,14,51H,13,31-32H2,1-3H3/b43-41+,44-42+
InChIKeyJOAYCWBZBPASPU-CHQNLTHESA-N
MW730.67 g/mol
LogP2.37
Rot. Bonds11

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 135979352) has the molecular formula C30H26N20O4 and a molecular weight of 730.67 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID135979352
Molecular FormulaC30H26N20O4
Molecular Weight730.67 g/mol
Exact Mass730.24
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ncccn4)c3N)ncn2)c1N
InChIInChI=1S/C30H26N20O4/c1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-12,14,51H,13,31-32H2,1-3H3/b43-41+,44-42+
InChIKeyJOAYCWBZBPASPU-CHQNLTHESA-N
XLogP2.37
TPSA313.70 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.67
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-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-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 135979352) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ncccn4)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is JOAYCWBZBPASPU-CHQNLTHESA-N. The full InChI is InChI=1S/C30H26N20O4/c1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-12,14,51H,13,31-32H2,1-3H3/b43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 730.67 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 24 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-pyrimidin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135979352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).