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

C24H24Cl2N6O3S — CID 42679184

IUPAC1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
SMILESCOCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H24Cl2N6O3S/c1-16-22-23(30-10-12-31(13-11-30)36(33,34)20-8-6-17(25)7-9-20)27-21(15-35-2)28-24(22)32(29-16)19-5-3-4-18(26)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyZHKTUZFCNPSTJO-UHFFFAOYSA-N
MW547.47 g/mol
LogP4.09
Rot. Bonds6

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

1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 42679184) has the molecular formula C24H24Cl2N6O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
PubChem CID42679184
Molecular FormulaC24H24Cl2N6O3S
Molecular Weight547.47 g/mol
Exact Mass546.10
IUPAC Name1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
SMILESCOCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C24H24Cl2N6O3S/c1-16-22-23(30-10-12-31(13-11-30)36(33,34)20-8-6-17(25)7-9-20)27-21(15-35-2)28-24(22)32(29-16)19-5-3-4-18(26)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyZHKTUZFCNPSTJO-UHFFFAOYSA-N
XLogP4.09
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42821292
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 42679131
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144
N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 42671792
3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 42675816
N-tert-butyl-4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42673761
[4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673662
6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 42671620
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404
1-(4-chlorophenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507181

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine (CID 42679184) is 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine is COCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is ZHKTUZFCNPSTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3S/c1-16-22-23(30-10-12-31(13-11-30)36(33,34)20-8-6-17(25)7-9-20)27-21(15-35-2)28-24(22)32(29-16)19-5-3-4-18(26)14-19/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine?
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 547.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42679184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).