6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

C20H26N6O4S — CID 35757163

IUPAC6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C20H26N6O4S/c1-5-26-19(27)18-17(14(2)22-23(18)3)21-20(26)24-10-12-25(13-11-24)31(28,29)16-8-6-15(30-4)7-9-16/h6-9H,5,10-13H2,1-4H3
InChIKeyLEBYAUICNCEJBA-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.98
Rot. Bonds5

About 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757163) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757163
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C20H26N6O4S/c1-5-26-19(27)18-17(14(2)22-23(18)3)21-20(26)24-10-12-25(13-11-24)31(28,29)16-8-6-15(30-4)7-9-16/h6-9H,5,10-13H2,1-4H3
InChIKeyLEBYAUICNCEJBA-UHFFFAOYSA-N
XLogP0.98
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757152
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-8-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]purine-2,6-dione
CID 44533036
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
N-[4-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 35757472
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16937364
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137169212
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757163) is 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2c(C)nn(C)c2c1=O.
What is the InChIKey of 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LEBYAUICNCEJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-5-26-19(27)18-17(14(2)22-23(18)3)21-20(26)24-10-12-25(13-11-24)31(28,29)16-8-6-15(30-4)7-9-16/h6-9H,5,10-13H2,1-4H3.
What are the key properties of 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 446.53 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).