4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine

C25H27ClN6O3S — CID 42821292

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
SMILESCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1
InChIInChI=1S/C25H27ClN6O3S/c1-4-22-27-24(23-17(2)29-32(25(23)28-22)19-7-9-20(35-3)10-8-19)30-13-15-31(16-14-30)36(33,34)21-11-5-18(26)6-12-21/h5-12H,4,13-16H2,1-3H3
InChIKeyQXHKBPPSTWSUSU-UHFFFAOYSA-N
MW527.05 g/mol
LogP3.86
Rot. Bonds6

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 42821292) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
PubChem CID42821292
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
SMILESCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1
InChIInChI=1S/C25H27ClN6O3S/c1-4-22-27-24(23-17(2)29-32(25(23)28-22)19-7-9-20(35-3)10-8-19)30-13-15-31(16-14-30)36(33,34)21-11-5-18(26)6-12-21/h5-12H,4,13-16H2,1-3H3
InChIKeyQXHKBPPSTWSUSU-UHFFFAOYSA-N
XLogP3.86
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 42671620
3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 42675816
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-chlorophenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507181

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine (CID 42821292) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine is CCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3ccc(OC)cc3)c2n1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is QXHKBPPSTWSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-4-22-27-24(23-17(2)29-32(25(23)28-22)19-7-9-20(35-3)10-8-19)30-13-15-31(16-14-30)36(33,34)21-11-5-18(26)6-12-21/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 527.05 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42821292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).