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

C27H28FN5O2S — CID 135270377

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

3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine (PubChem CID 135270377) has the molecular formula C27H28FN5O2S and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine
• PubChem CID: 135270377
• Molecular Formula: C27H28FN5O2S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine
• SMILES: CC(C)Sc1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOC5)cc4F)no3)n2)cc1
• InChI: InChI=1S/C27H28FN5O2S/c1-16(2)36-20-6-4-18(5-7-20)24-14-31-27(29)26(32-24)25-12-23(33-35-25)21-8-3-17(11-22(21)28)13-30-19-9-10-34-15-19/h3-8,11-12,14,16,19,30H,9-10,13,15H2,1-2H3,(H2,29,31)
• InChIKey: BZCDOHFMPQLVOK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 99.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine (CID 135270377) is 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine.

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

The canonical SMILES for 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine is CC(C)Sc1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CCOC5)cc4F)no3)n2)cc1.

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

The InChIKey is BZCDOHFMPQLVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c1-16(2)36-20-6-4-18(5-7-20)24-14-31-27(29)26(32-24)25-12-23(33-35-25)21-8-3-17(11-22(21)28)13-30-19-9-10-34-15-19/h3-8,11-12,14,16,19,30H,9-10,13,15H2,1-2H3,(H2,29,31).

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

3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine has a molecular weight of 505.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfanylphenyl)pyrazin-2-amine is sourced from PubChem (CID 135270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).