N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide

C20H20N6O5S — CID 45277179

IUPACN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(C)(=O)=O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N6O5S/c1-24-18-16(19(27)25(2)20(24)28)26(14-5-7-15(31-3)8-6-14)17(22-18)12-9-13(11-21-10-12)23-32(4,29)30/h5-11,23H,1-4H3
InChIKeyHKLVJADYDPCYMA-UHFFFAOYSA-N
MW456.48 g/mol
LogP0.87
Rot. Bonds5

About N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide

N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 45277179) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide
PubChem CID45277179
Molecular FormulaC20H20N6O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(C)(=O)=O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N6O5S/c1-24-18-16(19(27)25(2)20(24)28)26(14-5-7-15(31-3)8-6-14)17(22-18)12-9-13(11-21-10-12)23-32(4,29)30/h5-11,23H,1-4H3
InChIKeyHKLVJADYDPCYMA-UHFFFAOYSA-N
XLogP0.87
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11675867
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 1091990
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
1-Benzyl-8-methoxy-1h,3h-pyrido[2,1-f]purine-2,4-dione
CID 11427243
8-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3164093
3-amino-N-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10006844
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide (CID 45277179) is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide is COc1ccc(-n2c(-c3cncc(NS(C)(=O)=O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is HKLVJADYDPCYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S/c1-24-18-16(19(27)25(2)20(24)28)26(14-5-7-15(31-3)8-6-14)17(22-18)12-9-13(11-21-10-12)23-32(4,29)30/h5-11,23H,1-4H3.
What are the key properties of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 456.48 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 45277179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).