2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen

C53H65N13O4 — CID 158874473

IUPAC2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
SMILESCOCC(CO)CNCc1ccc(-c2cc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3C)on2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2cccc(CCN)c2)o1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H32N6O3.C24H23N7O.5H2/c1-19-28(34-25(15-33-19)23-9-10-32-27(11-23)29(2,3)18-30)26-12-24(35-38-26)22-7-5-20(6-8-22)13-31-14-21(16-36)17-37-4;1-15-21(23-31-30-22(32-23)18-6-4-5-16(11-18)7-9-25)29-19(13-28-15)17-8-10-27-20(12-17)24(2,3)14-26;;;;;/h5-12,15,21,31,36H,13-14,16-17H2,1-4H3;4-6,8,10-13H,7,9,25H2,1-3H3;5*1H
InChIKeyJCGKYUMVBWKUAW-UHFFFAOYSA-N
MW948.19 g/mol
LogP9.41
Rot. Bonds17

About 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen

2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen (PubChem CID 158874473) has the molecular formula C53H65N13O4 and a molecular weight of 948.19 g/mol. Its IUPAC name is 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
PubChem CID158874473
Molecular FormulaC53H65N13O4
Molecular Weight948.19 g/mol
Exact Mass947.53
IUPAC Name2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
SMILESCOCC(CO)CNCc1ccc(-c2cc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3C)on2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2cccc(CCN)c2)o1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H32N6O3.C24H23N7O.5H2/c1-19-28(34-25(15-33-19)23-9-10-32-27(11-23)29(2,3)18-30)26-12-24(35-38-26)22-7-5-20(6-8-22)13-31-14-21(16-36)17-37-4;1-15-21(23-31-30-22(32-23)18-6-4-5-16(11-18)7-9-25)29-19(13-28-15)17-8-10-27-20(12-17)24(2,3)14-26;;;;;/h5-12,15,21,31,36H,13-14,16-17H2,1-4H3;4-6,8,10-13H,7,9,25H2,1-3H3;5*1H
InChIKeyJCGKYUMVBWKUAW-UHFFFAOYSA-N
XLogP9.41
TPSA257.38 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The IUPAC name of 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen (CID 158874473) is 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen.
What is the SMILES notation for 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The canonical SMILES for 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen is COCC(CO)CNCc1ccc(-c2cc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3C)on2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2cccc(CCN)c2)o1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The InChIKey is JCGKYUMVBWKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C24H23N7O.5H2/c1-19-28(34-25(15-33-19)23-9-10-32-27(11-23)29(2,3)18-30)26-12-24(35-38-26)22-7-5-20(6-8-22)13-31-14-21(16-36)17-37-4;1-15-21(23-31-30-22(32-23)18-6-4-5-16(11-18)7-9-25)29-19(13-28-15)17-8-10-27-20(12-17)24(2,3)14-26;;;;;/h5-12,15,21,31,36H,13-14,16-17H2,1-4H3;4-6,8,10-13H,7,9,25H2,1-3H3;5*1H.
What are the key properties of 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen has a molecular weight of 948.19 g/mol, XLogP of 9.41, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[6-[3-[4-[[[2-(hydroxymethyl)-3-methoxypropyl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen is sourced from PubChem (CID 158874473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).