1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H28N6O3S — CID 137260721

IUPAC1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C21H28N6O3S/c1-14-6-7-17(15(2)12-14)31(29,30)26-10-8-25(9-11-26)20-23-18-16(19(28)24-20)13-22-27(18)21(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24,28)
InChIKeyKJRDDSHZJCHXLQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.00
Rot. Bonds3

About 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260721) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260721
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C21H28N6O3S/c1-14-6-7-17(15(2)12-14)31(29,30)26-10-8-25(9-11-26)20-23-18-16(19(28)24-20)13-22-27(18)21(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24,28)
InChIKeyKJRDDSHZJCHXLQ-UHFFFAOYSA-N
XLogP2.00
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896377
1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261412
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 20896403
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
1-tert-butyl-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268878
1-tert-butyl-6-[3-(fluoromethyl)pyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146108984
1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264856
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342293

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260721) is 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(S(=O)(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c(C)c1.
What is the InChIKey of 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KJRDDSHZJCHXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-14-6-7-17(15(2)12-14)31(29,30)26-10-8-25(9-11-26)20-23-18-16(19(28)24-20)13-22-27(18)21(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24,28).
What are the key properties of 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).