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

C22H26FN7O4S — CID 69007974

About 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

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 (PubChem CID 69007974) has the molecular formula C22H26FN7O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69007974
• Molecular Formula: C22H26FN7O4S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: 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
• SMILES: CC(C)C1=NOCN1CN1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)C1
• InChI: InChI=1S/C22H26FN7O4S/c1-14(2)20-27-33-13-29(20)12-28-7-6-15(10-28)34-22-17-9-26-30(21(17)24-11-25-22)19-5-4-16(8-18(19)23)35(3,31)32/h4-5,8-9,11,14-15H,6-7,10,12-13H2,1-3H3
• InChIKey: SGVMZDBKZPUWRK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 115.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1=NOCN1CN1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)C1.

What is the InChIKey of 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?

The InChIKey is SGVMZDBKZPUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O4S/c1-14(2)20-27-33-13-29(20)12-28-7-6-15(10-28)34-22-17-9-26-30(21(17)24-11-25-22)19-5-4-16(8-18(19)23)35(3,31)32/h4-5,8-9,11,14-15H,6-7,10,12-13H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 503.56 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 69007974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).