3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide

C23H30BrN5O3 — CID 121354552

About 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide (PubChem CID 121354552) has the molecular formula C23H30BrN5O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide.

Molecular Properties

• Compound Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide
• PubChem CID: 121354552
• Molecular Formula: C23H30BrN5O3
• Molecular Weight: 504.43 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide
• SMILES: CCC(CC)NC(=O)C(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
• InChI: InChI=1S/C23H30BrN5O3/c1-6-17(7-2)25-21(30)14(3)11-18-26-20-19(22(31)28(5)23(32)27(20)4)29(18)13-15-9-8-10-16(24)12-15/h8-10,12,14,17H,6-7,11,13H2,1-5H3,(H,25,30)
• InChIKey: NEJSYDRKIMKMDB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide?

The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide (CID 121354552) is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide.

What is the SMILES notation for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide?

The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.

What is the InChIKey of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide?

The InChIKey is NEJSYDRKIMKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O3/c1-6-17(7-2)25-21(30)14(3)11-18-26-20-19(22(31)28(5)23(32)27(20)4)29(18)13-15-9-8-10-16(24)12-15/h8-10,12,14,17H,6-7,11,13H2,1-5H3,(H,25,30).

What are the key properties of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide?

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide has a molecular weight of 504.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide is sourced from PubChem (CID 121354552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).