N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

C25H20ClN7O3 — CID 118961428

About N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961428) has the molecular formula C25H20ClN7O3 and a molecular weight of 501.93 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
• PubChem CID: 118961428
• Molecular Formula: C25H20ClN7O3
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
• SMILES: Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C25H20ClN7O3/c1-31-23-22(24(35)33(25(31)36)13-18-5-2-3-12-27-18)32(15-28-23)14-21(34)30-20-7-4-6-19(29-20)16-8-10-17(26)11-9-16/h2-12,15H,13-14H2,1H3,(H,29,30,34)
• InChIKey: VHMBOLLMTSJADJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?

The IUPAC name of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961428) is N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

What is the SMILES notation for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?

The canonical SMILES for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?

The InChIKey is VHMBOLLMTSJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3/c1-31-23-22(24(35)33(25(31)36)13-18-5-2-3-12-27-18)32(15-28-23)14-21(34)30-20-7-4-6-19(29-20)16-8-10-17(26)11-9-16/h2-12,15H,13-14H2,1H3,(H,29,30,34).

What are the key properties of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?

N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 501.93 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).