4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine

C21H27N5O4S — CID 141283758

IUPAC4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine
SMILESCCOc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1
InChIInChI=1S/C21H27N5O4S/c1-4-17-22-18-19(25(17)3)23-21(24-20(18)26-10-12-29-13-11-26)31(27,28)14-15-6-8-16(9-7-15)30-5-2/h6-9H,4-5,10-14H2,1-3H3
InChIKeyZPNPCUSDYNCASX-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.13
Rot. Bonds7

About 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine

4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine (PubChem CID 141283758) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine
PubChem CID141283758
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine
SMILESCCOc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1
InChIInChI=1S/C21H27N5O4S/c1-4-17-22-18-19(25(17)3)23-21(24-20(18)26-10-12-29-13-11-26)31(27,28)14-15-6-8-16(9-7-15)30-5-2/h6-9H,4-5,10-14H2,1-3H3
InChIKeyZPNPCUSDYNCASX-UHFFFAOYSA-N
XLogP2.13
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine
CID 141283751
2-ethyl-5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfonylmethyl]aniline
CID 141283728
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
5-[(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)sulfanylmethyl]-2-propoxyaniline
CID 66597169
2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
CID 134288234
4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine
CID 66597121
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
4-ethoxy-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966800
4-[4-(4-ethoxyphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]morpholine
CID 18890469
N-(4-ethoxyphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 39886408
2-[(4-methoxyphenyl)methylsulfonyl]-N,N,9-trimethylpurin-6-amine
CID 141283713
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine (CID 141283758) is 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine is CCOc1ccc(CS(=O)(=O)c2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1.
What is the InChIKey of 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine?
The InChIKey is ZPNPCUSDYNCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-4-17-22-18-19(25(17)3)23-21(24-20(18)26-10-12-29-13-11-26)31(27,28)14-15-6-8-16(9-7-15)30-5-2/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine?
4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine has a molecular weight of 445.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethoxyphenyl)methylsulfonyl]-8-ethyl-9-methylpurin-6-yl]morpholine is sourced from PubChem (CID 141283758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).