[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

C26H28FN5O4S2 — CID 71471782

About [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 71471782) has the molecular formula C26H28FN5O4S2 and a molecular weight of 557.67 g/mol. Its IUPAC name is [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
• PubChem CID: 71471782
• Molecular Formula: C26H28FN5O4S2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.16
• IUPAC Name: [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
• SMILES: CC(C)c1cc(C(=O)N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)no1
• InChI: InChI=1S/C26H28FN5O4S2/c1-15(2)22-12-21(30-36-22)26(33)32-9-7-16(8-10-32)31(3)25-24-23(28-14-29-25)19(13-37-24)18-6-5-17(11-20(18)27)38(4,34)35/h5-6,11-16H,7-10H2,1-4H3
• InChIKey: UYFORFGJIPJTJV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 109.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?

The IUPAC name of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 71471782) is [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.

What is the SMILES notation for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?

The canonical SMILES for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCC(N(C)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)no1.

What is the InChIKey of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?

The InChIKey is UYFORFGJIPJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S2/c1-15(2)22-12-21(30-36-22)26(33)32-9-7-16(8-10-32)31(3)25-24-23(28-14-29-25)19(13-37-24)18-6-5-17(11-20(18)27)38(4,34)35/h5-6,11-16H,7-10H2,1-4H3.

What are the key properties of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?

[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 557.67 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71471782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).