7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

C28H41ClN6O5S — CID 21272131

IUPAC7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCc1cc(S(=O)CC(O)CN2CCN(CC(O)Cn3cnc4c3c(=O)n(C)c(=O)n4CC(C)C)CC2)cc(C)c1Cl
InChIInChI=1S/C28H41ClN6O5S/c1-18(2)12-35-26-25(27(38)31(5)28(35)39)34(17-30-26)15-21(36)13-32-6-8-33(9-7-32)14-22(37)16-41(40)23-10-19(3)24(29)20(4)11-23/h10-11,17-18,21-22,36-37H,6-9,12-16H2,1-5H3
InChIKeyHIBHZWOGUQKUAD-UHFFFAOYSA-N
MW609.19 g/mol
LogP0.97
Rot. Bonds11

About 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 21272131) has the molecular formula C28H41ClN6O5S and a molecular weight of 609.19 g/mol. Its IUPAC name is 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID21272131
Molecular FormulaC28H41ClN6O5S
Molecular Weight609.19 g/mol
Exact Mass608.25
IUPAC Name7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCc1cc(S(=O)CC(O)CN2CCN(CC(O)Cn3cnc4c3c(=O)n(C)c(=O)n4CC(C)C)CC2)cc(C)c1Cl
InChIInChI=1S/C28H41ClN6O5S/c1-18(2)12-35-26-25(27(38)31(5)28(35)39)34(17-30-26)15-21(36)13-32-6-8-33(9-7-32)14-22(37)16-41(40)23-10-19(3)24(29)20(4)11-23/h10-11,17-18,21-22,36-37H,6-9,12-16H2,1-5H3
InChIKeyHIBHZWOGUQKUAD-UHFFFAOYSA-N
XLogP0.97
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 21272105
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 21272206
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3070237
1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
CID 23455225

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 21272131) is 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is Cc1cc(S(=O)CC(O)CN2CCN(CC(O)Cn3cnc4c3c(=O)n(C)c(=O)n4CC(C)C)CC2)cc(C)c1Cl.
What is the InChIKey of 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is HIBHZWOGUQKUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN6O5S/c1-18(2)12-35-26-25(27(38)31(5)28(35)39)34(17-30-26)15-21(36)13-32-6-8-33(9-7-32)14-22(37)16-41(40)23-10-19(3)24(29)20(4)11-23/h10-11,17-18,21-22,36-37H,6-9,12-16H2,1-5H3.
What are the key properties of 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 609.19 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 21272131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).