4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide

C33H20N10O2 — CID 163907161

About 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide

4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide (PubChem CID 163907161) has the molecular formula C33H20N10O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide
• PubChem CID: 163907161
• Molecular Formula: C33H20N10O2
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.18
• IUPAC Name: 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide
• SMILES: N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(Oc2ncccn2)c(C(=O)Nc2ccccc2)cc2cc3ccccc3cc12
• InChI: InChI=1S/C33H20N10O2/c34-19-24-20-39-43(32-35-12-6-13-36-32)30(24)42-41-28-26-17-22-9-5-4-8-21(22)16-23(26)18-27(29(28)45-33-37-14-7-15-38-33)31(44)40-25-10-2-1-3-11-25/h1-18,20H,(H,40,44)/b42-41+
• InChIKey: QOYBBFLYKQDBIK-WQVHNPAPSA-N
• XLogP: 7.09
• TPSA: 156.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide?

The IUPAC name of 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide (CID 163907161) is 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide.

What is the SMILES notation for 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide?

The canonical SMILES for 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide is N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(Oc2ncccn2)c(C(=O)Nc2ccccc2)cc2cc3ccccc3cc12.

What is the InChIKey of 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide?

The InChIKey is QOYBBFLYKQDBIK-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H20N10O2/c34-19-24-20-39-43(32-35-12-6-13-36-32)30(24)42-41-28-26-17-22-9-5-4-8-21(22)16-23(26)18-27(29(28)45-33-37-14-7-15-38-33)31(44)40-25-10-2-1-3-11-25/h1-18,20H,(H,40,44)/b42-41+.

What are the key properties of 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide?

4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide has a molecular weight of 588.59 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide is sourced from PubChem (CID 163907161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).