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

C33H28Cl2N6O5 — CID 3688581

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

2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 3688581) has the molecular formula C33H28Cl2N6O5 and a molecular weight of 659.53 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-(3,4-dimethylphenyl)prop-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-(3,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 3688581
• Molecular Formula: C33H28Cl2N6O5
• Molecular Weight: 659.53 g/mol
• Exact Mass: 658.15
• IUPAC Name: 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H28Cl2N6O5/c1-18-6-10-24(12-19(18)2)37-30(42)22(16-36)13-20-7-11-26(27(14-20)45-5)46-32-38-29-28(31(43)40(4)33(44)39(29)3)41(32)17-21-8-9-23(34)15-25(21)35/h6-15H,17H2,1-5H3,(H,37,42)
• InChIKey: QZVXFELAGWBQKX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	5.75
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-(3,4-dimethylphenyl)prop-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-(3,4-dimethylphenyl)prop-2-enamide (CID 3688581) is 2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-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-(3,4-dimethylphenyl)prop-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-(3,4-dimethylphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.

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-(3,4-dimethylphenyl)prop-2-enamide?

The InChIKey is QZVXFELAGWBQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N6O5/c1-18-6-10-24(12-19(18)2)37-30(42)22(16-36)13-20-7-11-26(27(14-20)45-5)46-32-38-29-28(31(43)40(4)33(44)39(29)3)41(32)17-21-8-9-23(34)15-25(21)35/h6-15H,17H2,1-5H3,(H,37,42).

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-(3,4-dimethylphenyl)prop-2-enamide?

2-cyano-3-[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 659.53 g/mol, XLogP of 5.75, 8 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-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3688581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).