6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine

C20H21ClN8O2S — CID 66800053

IUPAC6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
SMILESCn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C20H21ClN8O2S/c1-26-12-14(11-24-26)18-25-17-19(27(18)2)22-13-23-20(17)28-7-9-29(10-8-28)32(30,31)16-5-3-15(21)4-6-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPXUXMMNDAGYFPG-UHFFFAOYSA-N
MW472.96 g/mol
LogP1.93
Rot. Bonds4

About 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine

6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine (PubChem CID 66800053) has the molecular formula C20H21ClN8O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
PubChem CID66800053
Molecular FormulaC20H21ClN8O2S
Molecular Weight472.96 g/mol
Exact Mass472.12
IUPAC Name6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
SMILESCn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C20H21ClN8O2S/c1-26-12-14(11-24-26)18-25-17-19(27(18)2)22-13-23-20(17)28-7-9-29(10-8-28)32(30,31)16-5-3-15(21)4-6-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPXUXMMNDAGYFPG-UHFFFAOYSA-N
XLogP1.93
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Imidazo[1,2-a]pyridine derivative, 2b
CID 25023754
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156304
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156309
1-(4-Chlorobenzenesulfonyl)-4-{2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}piperidine
CID 16024676
5-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine
CID 177638836
7-(4-((3-chlorophenyl)sulfonyl)piperazin-1-yl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 45501730
1-(4-Chlorobenzenesulfonyl)-3-{3-methyl-3H-imidazo[4,5-B]pyridin-2-YL}pyrrolidine
CID 53191279
1-(4-Chlorobenzenesulfonyl)-3-{3-ethyl-3H-imidazo[4,5-B]pyridin-2-YL}pyrrolidine
CID 53191297
6-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-9-cyclopentylpurine
CID 172448405
1-(4-Chlorobenzenesulfonyl)-4-{6-ethyl-1-phenyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL}piperazine
CID 42671899
4-Chlorophenyl [4-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-7-yl)tetrahydro-1-pyrazinyl] sulfone
CID 53189567
9-Methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine
CID 56948576

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The IUPAC name of 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine (CID 66800053) is 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine.
What is the SMILES notation for 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The canonical SMILES for 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine is Cn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3n2C)cn1.
What is the InChIKey of 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The InChIKey is PXUXMMNDAGYFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2S/c1-26-12-14(11-24-26)18-25-17-19(27(18)2)22-13-23-20(17)28-7-9-29(10-8-28)32(30,31)16-5-3-15(21)4-6-16/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine has a molecular weight of 472.96 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine is sourced from PubChem (CID 66800053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).