6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine

C58H58F2N10O10S2 — CID 167196845

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

6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 167196845) has the molecular formula C58H58F2N10O10S2 and a molecular weight of 1157.29 g/mol. Its IUPAC name is 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 167196845
• Molecular Formula: C58H58F2N10O10S2
• Molecular Weight: 1157.29 g/mol
• Exact Mass: 1156.37
• IUPAC Name: 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CC(c4nc(N)c(-c5cc(-c6ccc(CN[C@H]7CCOC7)cc6F)no5)nc4-c4ccc(S(=O)(=O)C5CCOCC5)cc4)CO3)cc2F)no1
• InChI: InChI=1S/C58H58F2N10O10S2/c59-45-23-33(28-63-38-13-18-77-32-38)1-11-43(45)48-27-51(80-70-48)56-58(62)68-54(53(67-56)36-5-9-40(10-6-36)82(73,74)42-16-21-76-22-17-42)37-25-52(78-31-37)64-29-34-2-12-44(46(60)24-34)47-26-50(79-69-47)55-57(61)65-30-49(66-55)35-3-7-39(8-4-35)81(71,72)41-14-19-75-20-15-41/h1-12,23-24,26-27,30,37-38,41-42,52,63-64H,13-22,25,28-29,31-32H2,(H2,61,65)(H2,62,68)/t37?,38-,52-/m0/s1
• InChIKey: GBCVLQBJIQXTAP-WHHIZBJZSA-N
• XLogP: 8.09
• TPSA: 284.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.29
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 167196845) is 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

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

The canonical SMILES for 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CC(c4nc(N)c(-c5cc(-c6ccc(CN[C@H]7CCOC7)cc6F)no5)nc4-c4ccc(S(=O)(=O)C5CCOCC5)cc4)CO3)cc2F)no1.

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

The InChIKey is GBCVLQBJIQXTAP-WHHIZBJZSA-N. The full InChI is InChI=1S/C58H58F2N10O10S2/c59-45-23-33(28-63-38-13-18-77-32-38)1-11-43(45)48-27-51(80-70-48)56-58(62)68-54(53(67-56)36-5-9-40(10-6-36)82(73,74)42-16-21-76-22-17-42)37-25-52(78-31-37)64-29-34-2-12-44(46(60)24-34)47-26-50(79-69-47)55-57(61)65-30-49(66-55)35-3-7-39(8-4-35)81(71,72)41-14-19-75-20-15-41/h1-12,23-24,26-27,30,37-38,41-42,52,63-64H,13-22,25,28-29,31-32H2,(H2,61,65)(H2,62,68)/t37?,38-,52-/m0/s1.

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

6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 1157.29 g/mol, XLogP of 8.09, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 167196845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).