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

C54H54F2N12O9S2 — CID 166971237

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

6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 166971237) has the molecular formula C54H54F2N12O9S2 and a molecular weight of 1117.23 g/mol. Its IUPAC name is 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 166971237
• Molecular Formula: C54H54F2N12O9S2
• Molecular Weight: 1117.23 g/mol
• Exact Mass: 1116.35
• IUPAC Name: 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: CCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c(C4C[C@H](NCc5ccc(-c6nnc(-c7nc(-c8ccc(S(=O)(=O)C9CCOCC9)cc8)cnc7N)o6)c(F)c5)CO4)nc3N)o2)c(F)c1
• InChI: InChI=1S/C54H54F2N12O9S2/c1-2-59-26-30-3-13-39(41(55)23-30)52-66-68-54(77-52)48-50(58)64-46(45(63-48)33-7-11-36(12-8-33)79(71,72)38-17-21-74-22-18-38)44-25-34(29-75-44)60-27-31-4-14-40(42(56)24-31)51-65-67-53(76-51)47-49(57)61-28-43(62-47)32-5-9-35(10-6-32)78(69,70)37-15-19-73-20-16-37/h3-14,23-24,28,34,37-38,44,59-60H,2,15-22,25-27,29H2,1H3,(H2,57,61)(H2,58,64)/t34-,44?/m0/s1
• InChIKey: QKCOEBUVACSNLA-JFBFOQHQSA-N
• XLogP: 7.11
• TPSA: 301.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.23
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 166971237) is 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

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

The canonical SMILES for 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is CCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c(C4C[C@H](NCc5ccc(-c6nnc(-c7nc(-c8ccc(S(=O)(=O)C9CCOCC9)cc8)cnc7N)o6)c(F)c5)CO4)nc3N)o2)c(F)c1.

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

The InChIKey is QKCOEBUVACSNLA-JFBFOQHQSA-N. The full InChI is InChI=1S/C54H54F2N12O9S2/c1-2-59-26-30-3-13-39(41(55)23-30)52-66-68-54(77-52)48-50(58)64-46(45(63-48)33-7-11-36(12-8-33)79(71,72)38-17-21-74-22-18-38)44-25-34(29-75-44)60-27-31-4-14-40(42(56)24-31)51-65-67-53(76-51)47-49(57)61-28-43(62-47)32-5-9-35(10-6-32)78(69,70)37-15-19-73-20-16-37/h3-14,23-24,28,34,37-38,44,59-60H,2,15-22,25-27,29H2,1H3,(H2,57,61)(H2,58,64)/t34-,44?/m0/s1.

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

6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 1117.23 g/mol, XLogP of 7.11, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 166971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).