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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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).