2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C24H24N6O4 — CID 55327722

IUPAC2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C24H24N6O4/c1-15-8-10-16(11-9-15)12-25-22(32)17-6-4-5-7-18(17)27-19(31)13-30-23(33)20-21(26-14-28(20)2)29(3)24(30)34/h4-11,14H,12-13H2,1-3H3,(H,25,32)(H,27,31)
InChIKeyIKYQHOVMTDHVMV-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.31
Rot. Bonds6

About 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 55327722) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID55327722
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C24H24N6O4/c1-15-8-10-16(11-9-15)12-25-22(32)17-6-4-5-7-18(17)27-19(31)13-30-23(33)20-21(26-14-28(20)2)29(3)24(30)34/h4-11,14H,12-13H2,1-3H3,(H,25,32)(H,27,31)
InChIKeyIKYQHOVMTDHVMV-UHFFFAOYSA-N
XLogP1.31
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539223
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55466633
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 55919558
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 17407973
2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 7998622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 55327722) is 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1.
What is the InChIKey of 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is IKYQHOVMTDHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-15-8-10-16(11-9-15)12-25-22(32)17-6-4-5-7-18(17)27-19(31)13-30-23(33)20-21(26-14-28(20)2)29(3)24(30)34/h4-11,14H,12-13H2,1-3H3,(H,25,32)(H,27,31).
What are the key properties of 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 460.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 55327722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).