6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C51H53FN12O7S2 — CID 167196930

About 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 167196930) has the molecular formula C51H53FN12O7S2 and a molecular weight of 1029.19 g/mol. Its IUPAC name is 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
• PubChem CID: 167196930
• Molecular Formula: C51H53FN12O7S2
• Molecular Weight: 1029.19 g/mol
• Exact Mass: 1028.36
• IUPAC Name: 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@@H]5COC(c6nc(N)c(-c7nnc(-c8ccc(CNC[C@@H](C)F)cc8)o7)nc6-c6ccc(S(=O)(=O)C(C)C)cc6)C5)cc4)o3)n2)cc1
• InChI: InChI=1S/C51H53FN12O7S2/c1-28(2)72(65,66)38-18-14-33(15-19-38)40-26-57-46(53)44(58-40)50-63-61-48(70-50)36-12-8-32(9-13-36)25-56-37-22-41(69-27-37)43-42(34-16-20-39(21-17-34)73(67,68)29(3)4)59-45(47(54)60-43)51-64-62-49(71-51)35-10-6-31(7-11-35)24-55-23-30(5)52/h6-21,26,28-30,37,41,55-56H,22-25,27H2,1-5H3,(H2,53,57)(H2,54,60)/t30-,37+,41?/m1/s1
• InChIKey: JIPVOYBLLUJPEV-ZJNQIAEPSA-N
• XLogP: 7.63
• TPSA: 283.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.19
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?

The IUPAC name of 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 167196930) is 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

What is the SMILES notation for 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?

The canonical SMILES for 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@@H]5COC(c6nc(N)c(-c7nnc(-c8ccc(CNC[C@@H](C)F)cc8)o7)nc6-c6ccc(S(=O)(=O)C(C)C)cc6)C5)cc4)o3)n2)cc1.

What is the InChIKey of 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?

The InChIKey is JIPVOYBLLUJPEV-ZJNQIAEPSA-N. The full InChI is InChI=1S/C51H53FN12O7S2/c1-28(2)72(65,66)38-18-14-33(15-19-38)40-26-57-46(53)44(58-40)50-63-61-48(70-50)36-12-8-32(9-13-36)25-56-37-22-41(69-27-37)43-42(34-16-20-39(21-17-34)73(67,68)29(3)4)59-45(47(54)60-43)51-64-62-49(71-51)35-10-6-31(7-11-35)24-55-23-30(5)52/h6-21,26,28-30,37,41,55-56H,22-25,27H2,1-5H3,(H2,53,57)(H2,54,60)/t30-,37+,41?/m1/s1.

What are the key properties of 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?

6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 1029.19 g/mol, XLogP of 7.63, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-4-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 167196930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).