3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

C21H22N6O2S — CID 155356453

IUPAC3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(N)cc2)cc1
InChIInChI=1S/C21H22N6O2S/c1-2-26-13-23-19-18(26)20(28)25-21(29)27(19)12-15-5-3-14(4-6-15)11-24-30-17-9-7-16(22)8-10-17/h3-10,13,24H,2,11-12,22H2,1H3,(H,25,28,29)
InChIKeyYMNDQTHHMIDLHT-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.33
Rot. Bonds7

About 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (PubChem CID 155356453) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
PubChem CID155356453
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(N)cc2)cc1
InChIInChI=1S/C21H22N6O2S/c1-2-26-13-23-19-18(26)20(28)25-21(29)27(19)12-15-5-3-14(4-6-15)11-24-30-17-9-7-16(22)8-10-17/h3-10,13,24H,2,11-12,22H2,1H3,(H,25,28,29)
InChIKeyYMNDQTHHMIDLHT-UHFFFAOYSA-N
XLogP2.33
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356459
7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
CID 155356450
1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 142577868
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
CID 142577814
2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 155356344
N-[3-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methylsulfamoyl]phenyl]acetamide
CID 142577864
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
CID 142577822
3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356222
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
CID 142577883
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (CID 155356453) is 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc(N)cc2)cc1.
What is the InChIKey of 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The InChIKey is YMNDQTHHMIDLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-2-26-13-23-19-18(26)20(28)25-21(29)27(19)12-15-5-3-14(4-6-15)11-24-30-17-9-7-16(22)8-10-17/h3-10,13,24H,2,11-12,22H2,1H3,(H,25,28,29).
What are the key properties of 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione has a molecular weight of 422.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 155356453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).