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

C25H27N5O3S — CID 55342907

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1C
InChIInChI=1S/C25H27N5O3S/c1-16-7-10-20(14-17(16)2)34-19-11-8-18(9-12-19)27-21(31)6-5-13-30-15-26-23-22(30)24(32)29(4)25(33)28(23)3/h7-12,14-15H,5-6,13H2,1-4H3,(H,27,31)
InChIKeyWMEGTNYHWCAHFN-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.62
Rot. Bonds7

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

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide (PubChem CID 55342907) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
PubChem CID55342907
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1C
InChIInChI=1S/C25H27N5O3S/c1-16-7-10-20(14-17(16)2)34-19-11-8-18(9-12-19)27-21(31)6-5-13-30-15-26-23-22(30)24(32)29(4)25(33)28(23)3/h7-12,14-15H,5-6,13H2,1-4H3,(H,27,31)
InChIKeyWMEGTNYHWCAHFN-UHFFFAOYSA-N
XLogP3.62
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 60504074
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide (CID 55342907) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide is Cc1ccc(Sc2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1C.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide?
The InChIKey is WMEGTNYHWCAHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16-7-10-20(14-17(16)2)34-19-11-8-18(9-12-19)27-21(31)6-5-13-30-15-26-23-22(30)24(32)29(4)25(33)28(23)3/h7-12,14-15H,5-6,13H2,1-4H3,(H,27,31).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide has a molecular weight of 477.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide is sourced from PubChem (CID 55342907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).