7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine

C24H27FN6O3S2 — CID 71471852

About 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine

7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 71471852) has the molecular formula C24H27FN6O3S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 71471852
• Molecular Formula: C24H27FN6O3S2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.16
• IUPAC Name: 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CC(C)c1noc(N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
• InChI: InChI=1S/C24H27FN6O3S2/c1-14(2)22-28-24(34-29-22)31-9-7-15(8-10-31)30(3)23-21-20(26-13-27-23)18(12-35-21)17-6-5-16(11-19(17)25)36(4,32)33/h5-6,11-15H,7-10H2,1-4H3
• InChIKey: WIZDGSAVRMPXSS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine (CID 71471852) is 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine is CC(C)c1noc(N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1.

What is the InChIKey of 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is WIZDGSAVRMPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S2/c1-14(2)22-28-24(34-29-22)31-9-7-15(8-10-31)30(3)23-21-20(26-13-27-23)18(12-35-21)17-6-5-16(11-19(17)25)36(4,32)33/h5-6,11-15H,7-10H2,1-4H3.

What are the key properties of 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine?

7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 530.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 71471852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).