2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide

C26H22Cl2N6O5 — CID 3985493

About 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide

2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 3985493) has the molecular formula C26H22Cl2N6O5 and a molecular weight of 569.41 g/mol. Its IUPAC name is 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide
• PubChem CID: 3985493
• Molecular Formula: C26H22Cl2N6O5
• Molecular Weight: 569.41 g/mol
• Exact Mass: 568.10
• IUPAC Name: 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide
• SMILES: CNC(=O)C(C#N)=Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C26H22Cl2N6O5/c1-30-23(35)16(12-29)9-14-5-8-19(20(10-14)38-4)39-25-31-22-21(24(36)33(3)26(37)32(22)2)34(25)13-15-6-7-17(27)11-18(15)28/h5-11H,13H2,1-4H3,(H,30,35)
• InChIKey: PCMDOAJMLJDUHM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.41
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide (CID 3985493) is 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide.

What is the SMILES notation for 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide?

The canonical SMILES for 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide?

The InChIKey is PCMDOAJMLJDUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O5/c1-30-23(35)16(12-29)9-14-5-8-19(20(10-14)38-4)39-25-31-22-21(24(36)33(3)26(37)32(22)2)34(25)13-15-6-7-17(27)11-18(15)28/h5-11H,13H2,1-4H3,(H,30,35).

What are the key properties of 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide?

2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 569.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 3985493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).