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

C26H30N6O4S — CID 167516484

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

(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 167516484) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 167516484
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: Cc1cc(Nc2ncc(-c3nc(C(C)(C)C)no3)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O
• InChI: InChI=1S/C26H30N6O4S/c1-16-13-18(11-12-21(16)37(5,34)35)28-25-27-14-19(23-31-24(32-36-23)26(2,3)4)22(30-25)29-20(15-33)17-9-7-6-8-10-17/h6-14,20,33H,15H2,1-5H3,(H2,27,28,29,30)/t20-/m1/s1
• InChIKey: DAVJHRZYSUWTOL-HXUWFJFHSA-N
• XLogP: 4.43
• TPSA: 143.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol (CID 167516484) is (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol.

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

The canonical SMILES for (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol is Cc1cc(Nc2ncc(-c3nc(C(C)(C)C)no3)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O.

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

The InChIKey is DAVJHRZYSUWTOL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-16-13-18(11-12-21(16)37(5,34)35)28-25-27-14-19(23-31-24(32-36-23)26(2,3)4)22(30-25)29-20(15-33)17-9-7-6-8-10-17/h6-14,20,33H,15H2,1-5H3,(H2,27,28,29,30)/t20-/m1/s1.

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

(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 522.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 167516484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).