2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide

C38H35N13O6 — CID 143859502

IUPAC2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide
SMILESCOc1ccccc1NC(=O)C(CCCC=Nc1c(C#N)cnn1-c1cc(-n2ncc(C#N)c2/N=N/C(C(C)=O)C(=O)Nc2ccccc2OC)ncn1)C(C)=O
InChIInChI=1S/C38H35N13O6/c1-23(52)27(37(54)46-28-12-5-7-14-30(28)56-3)11-9-10-16-41-35-25(18-39)20-44-50(35)32-17-33(43-22-42-32)51-36(26(19-40)21-45-51)49-48-34(24(2)53)38(55)47-29-13-6-8-15-31(29)57-4/h5-8,12-17,20-22,27,34H,9-11H2,1-4H3,(H,46,54)(H,47,55)/b41-16?,49-48+
InChIKeyLCMXPCPXNMOFKL-WZXJRKSKSA-N
MW769.78 g/mol
LogP5.01
Rot. Bonds17

About 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide

2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide (PubChem CID 143859502) has the molecular formula C38H35N13O6 and a molecular weight of 769.78 g/mol. Its IUPAC name is 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide.

Molecular Properties

Compound Name2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide
PubChem CID143859502
Molecular FormulaC38H35N13O6
Molecular Weight769.78 g/mol
Exact Mass769.28
IUPAC Name2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide
SMILESCOc1ccccc1NC(=O)C(CCCC=Nc1c(C#N)cnn1-c1cc(-n2ncc(C#N)c2/N=N/C(C(C)=O)C(=O)Nc2ccccc2OC)ncn1)C(C)=O
InChIInChI=1S/C38H35N13O6/c1-23(52)27(37(54)46-28-12-5-7-14-30(28)56-3)11-9-10-16-41-35-25(18-39)20-44-50(35)32-17-33(43-22-42-32)51-36(26(19-40)21-45-51)49-48-34(24(2)53)38(55)47-29-13-6-8-15-31(29)57-4/h5-8,12-17,20-22,27,34H,9-11H2,1-4H3,(H,46,54)(H,47,55)/b41-16?,49-48+
InChIKeyLCMXPCPXNMOFKL-WZXJRKSKSA-N
XLogP5.01
TPSA256.88 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide?
The IUPAC name of 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide (CID 143859502) is 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide.
What is the SMILES notation for 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide?
The canonical SMILES for 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide is COc1ccccc1NC(=O)C(CCCC=Nc1c(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-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide?
The InChIKey is LCMXPCPXNMOFKL-WZXJRKSKSA-N. The full InChI is InChI=1S/C38H35N13O6/c1-23(52)27(37(54)46-28-12-5-7-14-30(28)56-3)11-9-10-16-41-35-25(18-39)20-44-50(35)32-17-33(43-22-42-32)51-36(26(19-40)21-45-51)49-48-34(24(2)53)38(55)47-29-13-6-8-15-31(29)57-4/h5-8,12-17,20-22,27,34H,9-11H2,1-4H3,(H,46,54)(H,47,55)/b41-16?,49-48+.
What are the key properties of 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide?
2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide has a molecular weight of 769.78 g/mol, XLogP of 5.01, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-[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]imino-N-(2-methoxyphenyl)hexanamide is sourced from PubChem (CID 143859502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).