3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine

C25H27FN6O4S — CID 90435545

About 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine

3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 90435545) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 90435545
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)CCOC)cc4)cnc3N)o2)c(F)c1
• InChI: InChI=1S/C25H27FN6O4S/c1-15(10-11-35-3)37(33,34)18-7-5-17(6-8-18)21-14-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(13-28-2)12-20(19)26/h4-9,12,14-15,28H,10-11,13H2,1-3H3,(H2,27,29)
• InChIKey: MUDDPZNPFYWGBV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 146.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine?

The IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine (CID 90435545) is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine.

What is the SMILES notation for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine?

The canonical SMILES for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)CCOC)cc4)cnc3N)o2)c(F)c1.

What is the InChIKey of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine?

The InChIKey is MUDDPZNPFYWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-15(10-11-35-3)37(33,34)18-7-5-17(6-8-18)21-14-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(13-28-2)12-20(19)26/h4-9,12,14-15,28H,10-11,13H2,1-3H3,(H2,27,29).

What are the key properties of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine?

3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 526.59 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(4-methoxybutan-2-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 90435545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).