4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one

C21H25N5O4S — CID 69348118

IUPAC4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H25N5O4S/c1-15(27)7-10-25-11-8-17(9-12-25)30-21-19-13-24-26(20(19)22-14-23-21)16-3-5-18(6-4-16)31(2,28)29/h3-6,13-14,17H,7-12H2,1-2H3
InChIKeyWROWSZXCBUOGQB-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.04
Rot. Bonds7

About 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one

4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one (PubChem CID 69348118) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one
PubChem CID69348118
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H25N5O4S/c1-15(27)7-10-25-11-8-17(9-12-25)30-21-19-13-24-26(20(19)22-14-23-21)16-3-5-18(6-4-16)31(2,28)29/h3-6,13-14,17H,7-12H2,1-2H3
InChIKeyWROWSZXCBUOGQB-UHFFFAOYSA-N
XLogP2.04
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-methylsulfonylphenyl)-4-piperidin-4-yloxypyrazolo[5,4-d]pyrimidine
CID 11360802
[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone
CID 11179086
1-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 174586184
tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate
CID 11467089
2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde
CID 87218329
3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 142990273
butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 150596065
1-(2-fluoro-4-methylsulfonylphenyl)-4-pyrrolidin-3-yloxypyrazolo[5,4-d]pyrimidine
CID 141106657
4-[[3-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]methyl]-3-propan-2-yl-5H-1,2,4-oxadiazole
CID 69007974
tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate
CID 58664101
propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496318
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one?
The IUPAC name of 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one (CID 69348118) is 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one.
What is the SMILES notation for 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one?
The canonical SMILES for 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one is CC(=O)CCN1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one?
The InChIKey is WROWSZXCBUOGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-15(27)7-10-25-11-8-17(9-12-25)30-21-19-13-24-26(20(19)22-14-23-21)16-3-5-18(6-4-16)31(2,28)29/h3-6,13-14,17H,7-12H2,1-2H3.
What are the key properties of 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one?
4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one has a molecular weight of 443.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one is sourced from PubChem (CID 69348118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).