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

C54H56N12O9S2 — CID 90773200

IUPAC6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c(C4CC(NCc5ccc(-c6nnc(-c7nc(-c8ccc(S(=O)(=O)C9CCOCC9)cc8)cnc7N)o6)cc5)CO4)nc3N)o2)cc1
InChIInChI=1S/C54H56N12O9S2/c1-2-57-28-32-3-7-36(8-4-32)52-64-66-54(75-52)48-50(56)62-46(45(61-48)35-13-17-40(18-14-35)77(69,70)42-21-25-72-26-22-42)44-27-38(31-73-44)58-29-33-5-9-37(10-6-33)51-63-65-53(74-51)47-49(55)59-30-43(60-47)34-11-15-39(16-12-34)76(67,68)41-19-23-71-24-20-41/h3-18,30,38,41-42,44,57-58H,2,19-29,31H2,1H3,(H2,55,59)(H2,56,62)
InChIKeyIPJXVWDVZSRHMJ-UHFFFAOYSA-N
MW1081.25 g/mol
LogP6.83
Rot. Bonds17

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

6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 90773200) has the molecular formula C54H56N12O9S2 and a molecular weight of 1081.25 g/mol. Its IUPAC name is 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID90773200
Molecular FormulaC54H56N12O9S2
Molecular Weight1081.25 g/mol
Exact Mass1080.37
IUPAC Name6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c(C4CC(NCc5ccc(-c6nnc(-c7nc(-c8ccc(S(=O)(=O)C9CCOCC9)cc8)cnc7N)o6)cc5)CO4)nc3N)o2)cc1
InChIInChI=1S/C54H56N12O9S2/c1-2-57-28-32-3-7-36(8-4-32)52-64-66-54(75-52)48-50(56)62-46(45(61-48)35-13-17-40(18-14-35)77(69,70)42-21-25-72-26-22-42)44-27-38(31-73-44)58-29-33-5-9-37(10-6-33)51-63-65-53(74-51)47-49(55)59-30-43(60-47)34-11-15-39(16-12-34)76(67,68)41-19-23-71-24-20-41/h3-18,30,38,41-42,44,57-58H,2,19-29,31H2,1H3,(H2,55,59)(H2,56,62)
InChIKeyIPJXVWDVZSRHMJ-UHFFFAOYSA-N
XLogP6.83
TPSA301.47 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.25
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 90773200) is 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-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(C4CC(NCc5ccc(-c6nnc(-c7nc(-c8ccc(S(=O)(=O)C9CCOCC9)cc8)cnc7N)o6)cc5)CO4)nc3N)o2)cc1.
What is the InChIKey of 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is IPJXVWDVZSRHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N12O9S2/c1-2-57-28-32-3-7-36(8-4-32)52-64-66-54(75-52)48-50(56)62-46(45(61-48)35-13-17-40(18-14-35)77(69,70)42-21-25-72-26-22-42)44-27-38(31-73-44)58-29-33-5-9-37(10-6-33)51-63-65-53(74-51)47-49(55)59-30-43(60-47)34-11-15-39(16-12-34)76(67,68)41-19-23-71-24-20-41/h3-18,30,38,41-42,44,57-58H,2,19-29,31H2,1H3,(H2,55,59)(H2,56,62).
What are the key properties of 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 1081.25 g/mol, XLogP of 6.83, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-3-[5-[4-(ethylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 90773200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).