4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide

C23H27N7O3 — CID 55479909

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H27N7O3/c1-14-9-15(2)11-17(10-14)30-18(12-16(3)26-30)25-19(31)7-6-8-29-13-24-21-20(29)22(32)28(5)23(33)27(21)4/h9-13H,6-8H2,1-5H3,(H,25,31)
InChIKeyVTCVPELDCBEYMO-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.96
Rot. Bonds6

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide (PubChem CID 55479909) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
PubChem CID55479909
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H27N7O3/c1-14-9-15(2)11-17(10-14)30-18(12-16(3)26-30)25-19(31)7-6-8-29-13-24-21-20(29)22(32)28(5)23(33)27(21)4/h9-13H,6-8H2,1-5H3,(H,25,31)
InChIKeyVTCVPELDCBEYMO-UHFFFAOYSA-N
XLogP1.96
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55673552
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
CID 55817608
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide (CID 55479909) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide?
The InChIKey is VTCVPELDCBEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-14-9-15(2)11-17(10-14)30-18(12-16(3)26-30)25-19(31)7-6-8-29-13-24-21-20(29)22(32)28(5)23(33)27(21)4/h9-13H,6-8H2,1-5H3,(H,25,31).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide has a molecular weight of 449.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide is sourced from PubChem (CID 55479909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).