4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

C27H19N5O3 — CID 11754041

About 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11754041) has the molecular formula C27H19N5O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 11754041
• Molecular Formula: C27H19N5O3
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.15
• IUPAC Name: 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc2c(c(C)c1Oc1ccnc(Nc3ccc(C#N)cc3)n1)O/C(=C\c1cccnc1)C2=O
• InChI: InChI=1S/C27H19N5O3/c1-16-12-21-24(33)22(13-19-4-3-10-29-15-19)34-26(21)17(2)25(16)35-23-9-11-30-27(32-23)31-20-7-5-18(14-28)6-8-20/h3-13,15H,1-2H3,(H,30,31,32)/b22-13-
• InChIKey: YWOOVDXAIONQSO-XKZIYDEJSA-N
• XLogP: 5.51
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (CID 11754041) is 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc2c(c(C)c1Oc1ccnc(Nc3ccc(C#N)cc3)n1)O/C(=C\c1cccnc1)C2=O.

What is the InChIKey of 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is YWOOVDXAIONQSO-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H19N5O3/c1-16-12-21-24(33)22(13-19-4-3-10-29-15-19)34-26(21)17(2)25(16)35-23-9-11-30-27(32-23)31-20-7-5-18(14-28)6-8-20/h3-13,15H,1-2H3,(H,30,31,32)/b22-13-.

What are the key properties of 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 461.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11754041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).