1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine

C26H28FN5O4S — CID 59279596

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine
SMILESCC(C)Oc1ccc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O4S/c1-17(2)35-19-6-4-18(5-7-19)31-12-10-20(11-13-31)36-26-22-15-30-32(25(22)28-16-29-26)24-9-8-21(14-23(24)27)37(3,33)34/h4-9,14-17,20H,10-13H2,1-3H3
InChIKeyQQYPVKYZZYOHMG-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.19
Rot. Bonds7

About 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine

1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine (PubChem CID 59279596) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine
PubChem CID59279596
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine
SMILESCC(C)Oc1ccc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3F)CC2)cc1
InChIInChI=1S/C26H28FN5O4S/c1-17(2)35-19-6-4-18(5-7-19)31-12-10-20(11-13-31)36-26-22-15-30-32(25(22)28-16-29-26)24-9-8-21(14-23(24)27)37(3,33)34/h4-9,14-17,20H,10-13H2,1-3H3
InChIKeyQQYPVKYZZYOHMG-UHFFFAOYSA-N
XLogP4.19
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine (CID 59279596) is 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine is CC(C)Oc1ccc(N2CCC(Oc3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3F)CC2)cc1.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine?
The InChIKey is QQYPVKYZZYOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-17(2)35-19-6-4-18(5-7-19)31-12-10-20(11-13-31)36-26-22-15-30-32(25(22)28-16-29-26)24-9-8-21(14-23(24)27)37(3,33)34/h4-9,14-17,20H,10-13H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine?
1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine has a molecular weight of 525.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]oxypyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 59279596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).