2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline

C21H28N6O3S — CID 141283728

IUPAC2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline
SMILESCCc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N
InChIInChI=1S/C21H28N6O3S/c1-4-15-7-6-14(12-16(15)22)13-31(28,29)21-24-19-18(23-17(5-2)26(19)3)20(25-21)27-8-10-30-11-9-27/h6-7,12H,4-5,8-11,13,22H2,1-3H3
InChIKeyHWXOUMWXWFZFFX-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline

2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline (PubChem CID 141283728) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline
PubChem CID141283728
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline
SMILESCCc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N
InChIInChI=1S/C21H28N6O3S/c1-4-15-7-6-14(12-16(15)22)13-31(28,29)21-24-19-18(23-17(5-2)26(19)3)20(25-21)27-8-10-30-11-9-27/h6-7,12H,4-5,8-11,13,22H2,1-3H3
InChIKeyHWXOUMWXWFZFFX-UHFFFAOYSA-N
XLogP1.88
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine
CID 141283751
4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine
CID 141283758
5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline
CID 66597169
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
CID 134288234
(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine
CID 59606169
4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
CID 44543874
2-[(3-amino-4-ethoxyphenyl)methylsulfonyl]-N,9-dimethylpurin-6-amine
CID 141283782
(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
CID 162624283
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline?
The IUPAC name of 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline (CID 141283728) is 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline?
The canonical SMILES for 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline is CCc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N.
What is the InChIKey of 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline?
The InChIKey is HWXOUMWXWFZFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-15-7-6-14(12-16(15)22)13-31(28,29)21-24-19-18(23-17(5-2)26(19)3)20(25-21)27-8-10-30-11-9-27/h6-7,12H,4-5,8-11,13,22H2,1-3H3.
What are the key properties of 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline?
2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline has a molecular weight of 444.56 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 141283728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).