6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C56H58F2N10O8S2 — CID 91046336

About 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 91046336) has the molecular formula C56H58F2N10O8S2 and a molecular weight of 1101.27 g/mol. Its IUPAC name is 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 91046336
• Molecular Formula: C56H58F2N10O8S2
• Molecular Weight: 1101.27 g/mol
• Exact Mass: 1100.38
• IUPAC Name: 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5COC(c6nc(N)c(-c7cc(-c8ccc(CNC9CCOC9)cc8F)no7)nc6-c6ccc(S(=O)(=O)C(C)CC)cc6)C5)cc4F)no3)n2)cc1
• InChI: InChI=1S/C56H58F2N10O8S2/c1-5-31(3)77(69,70)39-13-9-35(10-14-39)47-28-63-55(59)53(64-47)49-24-45(67-75-49)41-18-8-34(22-44(41)58)27-62-38-23-48(74-30-38)52-51(36-11-15-40(16-12-36)78(71,72)32(4)6-2)65-54(56(60)66-52)50-25-46(68-76-50)42-17-7-33(21-43(42)57)26-61-37-19-20-73-29-37/h7-18,21-22,24-25,28,31-32,37-38,48,61-62H,5-6,19-20,23,26-27,29-30H2,1-4H3,(H2,59,63)(H2,60,66)
• InChIKey: LWKDEIFKNZEQOJ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 266.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.27
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 91046336) is 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5COC(c6nc(N)c(-c7cc(-c8ccc(CNC9CCOC9)cc8F)no7)nc6-c6ccc(S(=O)(=O)C(C)CC)cc6)C5)cc4F)no3)n2)cc1.

What is the InChIKey of 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is LWKDEIFKNZEQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58F2N10O8S2/c1-5-31(3)77(69,70)39-13-9-35(10-14-39)47-28-63-55(59)53(64-47)49-24-45(67-75-49)41-18-8-34(22-44(41)58)27-62-38-23-48(74-30-38)52-51(36-11-15-40(16-12-36)78(71,72)32(4)6-2)65-54(56(60)66-52)50-25-46(68-76-50)42-17-7-33(21-43(42)57)26-61-37-19-20-73-29-37/h7-18,21-22,24-25,28,31-32,37-38,48,61-62H,5-6,19-20,23,26-27,29-30H2,1-4H3,(H2,59,63)(H2,60,66).

What are the key properties of 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 1101.27 g/mol, XLogP of 9.33, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-(4-butan-2-ylsulfonylphenyl)-3-[3-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 91046336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).