3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine

C26H27FN6O3S — CID 59471773

About 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine

3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine (PubChem CID 59471773) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
• PubChem CID: 59471773
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
• SMILES: CC(C)S(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC5CCOC5)cc4F)o3)n2)cc1
• InChI: InChI=1S/C26H27FN6O3S/c1-15(2)37(34)19-6-4-17(5-7-19)22-13-30-24(28)23(31-22)26-33-32-25(36-26)20-8-3-16(11-21(20)27)12-29-18-9-10-35-14-18/h3-8,11,13,15,18,29H,9-10,12,14H2,1-2H3,(H2,28,30)
• InChIKey: VBGILVKTHPRXRH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?

The IUPAC name of 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine (CID 59471773) is 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine.

What is the SMILES notation for 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?

The canonical SMILES for 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine is CC(C)S(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC5CCOC5)cc4F)o3)n2)cc1.

What is the InChIKey of 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?

The InChIKey is VBGILVKTHPRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-15(2)37(34)19-6-4-17(5-7-19)22-13-30-24(28)23(31-22)26-33-32-25(36-26)20-8-3-16(11-21(20)27)12-29-18-9-10-35-14-18/h3-8,11,13,15,18,29H,9-10,12,14H2,1-2H3,(H2,28,30).

What are the key properties of 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine?

3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine has a molecular weight of 522.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59471773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).