1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine

C23H24FN7O3S — CID 53257690

IUPAC1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCCc1cnc(N2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C23H24FN7O3S/c1-3-15-11-25-23(26-12-15)30-8-6-16(7-9-30)31-21-18(13-29-31)22(28-14-27-21)34-20-5-4-17(10-19(20)24)35(2,32)33/h4-5,10-14,16H,3,6-9H2,1-2H3
InChIKeyHBNIRHMCTGPABN-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.36
Rot. Bonds6

About 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine

1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine (PubChem CID 53257690) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine
PubChem CID53257690
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCCc1cnc(N2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C23H24FN7O3S/c1-3-15-11-25-23(26-12-15)30-8-6-16(7-9-30)31-21-18(13-29-31)22(28-14-27-21)34-20-5-4-17(10-19(20)24)35(2,32)33/h4-5,10-14,16H,3,6-9H2,1-2H3
InChIKeyHBNIRHMCTGPABN-UHFFFAOYSA-N
XLogP3.36
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine (CID 53257690) is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine is CCc1cnc(N2CCC(n3ncc4c(Oc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine?
The InChIKey is HBNIRHMCTGPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-3-15-11-25-23(26-12-15)30-8-6-16(7-9-30)31-21-18(13-29-31)22(28-14-27-21)34-20-5-4-17(10-19(20)24)35(2,32)33/h4-5,10-14,16H,3,6-9H2,1-2H3.
What are the key properties of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine?
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine has a molecular weight of 497.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 53257690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).