2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

C34H28N14O6 — CID 87726017

IUPAC2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1cc(-n2ncc(C#N)c2/N=N/C(C(C)=O)C(=O)Nc2ccccc2OC)ncn1)C(C)=O
InChIInChI=1S/C34H28N14O6/c1-19(49)29(33(51)41-23-9-5-7-11-25(23)53-3)43-45-31-21(14-35)16-39-47(31)27-13-28(38-18-37-27)48-32(22(15-36)17-40-48)46-44-30(20(2)50)34(52)42-24-10-6-8-12-26(24)54-4/h5-13,16-18,29-30H,1-4H3,(H,41,51)(H,42,52)/b45-43+,46-44+
InChIKeyOYSGKJTWYQGFMX-MWOVFPFUSA-N
MW728.69 g/mol
LogP3.97
Rot. Bonds14

About 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 87726017) has the molecular formula C34H28N14O6 and a molecular weight of 728.69 g/mol. Its IUPAC name is 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID87726017
Molecular FormulaC34H28N14O6
Molecular Weight728.69 g/mol
Exact Mass728.23
IUPAC Name2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1cc(-n2ncc(C#N)c2/N=N/C(C(C)=O)C(=O)Nc2ccccc2OC)ncn1)C(C)=O
InChIInChI=1S/C34H28N14O6/c1-19(49)29(33(51)41-23-9-5-7-11-25(23)53-3)43-45-31-21(14-35)16-39-47(31)27-13-28(38-18-37-27)48-32(22(15-36)17-40-48)46-44-30(20(2)50)34(52)42-24-10-6-8-12-26(24)54-4/h5-13,16-18,29-30H,1-4H3,(H,41,51)(H,42,52)/b45-43+,46-44+
InChIKeyOYSGKJTWYQGFMX-MWOVFPFUSA-N
XLogP3.97
TPSA269.24 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 87726017) is 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1cc(-n2ncc(C#N)c2/N=N/C(C(C)=O)C(=O)Nc2ccccc2OC)ncn1)C(C)=O.
What is the InChIKey of 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is OYSGKJTWYQGFMX-MWOVFPFUSA-N. The full InChI is InChI=1S/C34H28N14O6/c1-19(49)29(33(51)41-23-9-5-7-11-25(23)53-3)43-45-31-21(14-35)16-39-47(31)27-13-28(38-18-37-27)48-32(22(15-36)17-40-48)46-44-30(20(2)50)34(52)42-24-10-6-8-12-26(24)54-4/h5-13,16-18,29-30H,1-4H3,(H,41,51)(H,42,52)/b45-43+,46-44+.
What are the key properties of 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 728.69 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-[6-[4-cyano-5-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 87726017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).