[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

C45H40N12O6 — CID 135259570

IUPAC[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(C(O)COC(=O)c5ccc(-c6nnc(-c7nc(-c8ccc(C(=O)N(C)C)cc8)cnc7N)o6)cc5)cc4)o3)n2)cc1
InChIInChI=1S/C45H40N12O6/c1-56(2)23-25-5-7-26(8-6-25)33-21-48-38(46)36(50-33)42-54-52-40(62-42)29-13-11-28(12-14-29)35(58)24-61-45(60)32-19-15-30(16-20-32)41-53-55-43(63-41)37-39(47)49-22-34(51-37)27-9-17-31(18-10-27)44(59)57(3)4/h5-22,35,58H,23-24H2,1-4H3,(H2,46,48)(H2,47,49)
InChIKeyBQMUTPVHATUIFW-UHFFFAOYSA-N
MW844.89 g/mol
LogP5.85
Rot. Bonds13

About [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 135259570) has the molecular formula C45H40N12O6 and a molecular weight of 844.89 g/mol. Its IUPAC name is [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID135259570
Molecular FormulaC45H40N12O6
Molecular Weight844.89 g/mol
Exact Mass844.32
IUPAC Name[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCN(C)Cc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(C(O)COC(=O)c5ccc(-c6nnc(-c7nc(-c8ccc(C(=O)N(C)C)cc8)cnc7N)o6)cc5)cc4)o3)n2)cc1
InChIInChI=1S/C45H40N12O6/c1-56(2)23-25-5-7-26(8-6-25)33-21-48-38(46)36(50-33)42-54-52-40(62-42)29-13-11-28(12-14-29)35(58)24-61-45(60)32-19-15-30(16-20-32)41-53-55-43(63-41)37-39(47)49-22-34(51-37)27-9-17-31(18-10-27)44(59)57(3)4/h5-22,35,58H,23-24H2,1-4H3,(H2,46,48)(H2,47,49)
InChIKeyBQMUTPVHATUIFW-UHFFFAOYSA-N
XLogP5.85
TPSA251.52 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (CID 135259570) is [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is CN(C)Cc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(C(O)COC(=O)c5ccc(-c6nnc(-c7nc(-c8ccc(C(=O)N(C)C)cc8)cnc7N)o6)cc5)cc4)o3)n2)cc1.
What is the InChIKey of [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is BQMUTPVHATUIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N12O6/c1-56(2)23-25-5-7-26(8-6-25)33-21-48-38(46)36(50-33)42-54-52-40(62-42)29-13-11-28(12-14-29)35(58)24-61-45(60)32-19-15-30(16-20-32)41-53-55-43(63-41)37-39(47)49-22-34(51-37)27-9-17-31(18-10-27)44(59)57(3)4/h5-22,35,58H,23-24H2,1-4H3,(H2,46,48)(H2,47,49).
What are the key properties of [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
[2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 844.89 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethyl] 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 135259570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).