(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

C25H28N6O4S — CID 167517261

About (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 167517261) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 167517261
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: Cc1cc(Nc2ncc(-c3nnc(C(C)C)o3)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O
• InChI: InChI=1S/C25H28N6O4S/c1-15(2)23-30-31-24(35-23)19-13-26-25(27-18-10-11-21(16(3)12-18)36(4,33)34)29-22(19)28-20(14-32)17-8-6-5-7-9-17/h5-13,15,20,32H,14H2,1-4H3,(H2,26,27,28,29)/t20-/m1/s1
• InChIKey: PJLJBYBQHKPXFU-HXUWFJFHSA-N
• XLogP: 4.25
• TPSA: 143.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (CID 167517261) is (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is Cc1cc(Nc2ncc(-c3nnc(C(C)C)o3)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O.

What is the InChIKey of (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is PJLJBYBQHKPXFU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-15(2)23-30-31-24(35-23)19-13-26-25(27-18-10-11-21(16(3)12-18)36(4,33)34)29-22(19)28-20(14-32)17-8-6-5-7-9-17/h5-13,15,20,32H,14H2,1-4H3,(H2,26,27,28,29)/t20-/m1/s1.

What are the key properties of (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 508.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 167517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).