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

C32H28N18O4 — CID 135979361

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ccccn4)c3N)ncn2)c1N
InChIInChI=1S/C32H28N18O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+
InChIKeyRFNLTPZVDXXWQG-CHQNLTHESA-N
MW728.70 g/mol
LogP3.58
Rot. Bonds11

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

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135979361) 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-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID135979361
Molecular FormulaC32H28N18O4
Molecular Weight728.70 g/mol
Exact Mass728.25
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ccccn4)c3N)ncn2)c1N
InChIInChI=1S/C32H28N18O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23/h4-14,16,51H,15,33-34H2,1-3H3/b43-41+,44-42+
InChIKeyRFNLTPZVDXXWQG-CHQNLTHESA-N
XLogP3.58
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 ≤ 53.58
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-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-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-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 135979361) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4ccccn4)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is RFNLTPZVDXXWQG-CHQNLTHESA-N. The full InChI is InChI=1S/C32H28N18O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23/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-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 728.70 g/mol, XLogP of 3.58, 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-pyridin-2-ylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135979361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).