2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen

C49H62N14O3 — CID 159367579

IUPAC2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(NCCN)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C(=O)NCCN)c2)nc1-c1cc(-c2ccccc2)no1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26N6O2.C24H24N8O.6H2/c1-16-23(21-14-19(31-33-21)17-7-5-4-6-8-17)30-20(15-29-16)18-9-11-27-22(13-18)25(2,3)24(32)28-12-10-26;1-15-21(23-32-31-22(33-23)16-4-6-18(7-5-16)27-11-9-25)30-19(13-29-15)17-8-10-28-20(12-17)24(2,3)14-26;;;;;;/h4-9,11,13-15H,10,12,26H2,1-3H3,(H,28,32);4-8,10,12-13,27H,9,11,25H2,1-3H3;6*1H
InChIKeyLJICPELJZHNJNU-UHFFFAOYSA-N
MW895.13 g/mol
LogP8.73
Rot. Bonds14

About 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen

2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen (PubChem CID 159367579) has the molecular formula C49H62N14O3 and a molecular weight of 895.13 g/mol. Its IUPAC name is 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen
PubChem CID159367579
Molecular FormulaC49H62N14O3
Molecular Weight895.13 g/mol
Exact Mass894.51
IUPAC Name2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(NCCN)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C(=O)NCCN)c2)nc1-c1cc(-c2ccccc2)no1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26N6O2.C24H24N8O.6H2/c1-16-23(21-14-19(31-33-21)17-7-5-4-6-8-17)30-20(15-29-16)18-9-11-27-22(13-18)25(2,3)24(32)28-12-10-26;1-15-21(23-32-31-22(33-23)16-4-6-18(7-5-16)27-11-9-25)30-19(13-29-15)17-8-10-28-20(12-17)24(2,3)14-26;;;;;;/h4-9,11,13-15H,10,12,26H2,1-3H3,(H,28,32);4-8,10,12-13,27H,9,11,25H2,1-3H3;6*1H
InChIKeyLJICPELJZHNJNU-UHFFFAOYSA-N
XLogP8.73
TPSA259.25 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.13
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen?
The IUPAC name of 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen (CID 159367579) is 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen.
What is the SMILES notation for 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen?
The canonical SMILES for 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen is Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(NCCN)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C(=O)NCCN)c2)nc1-c1cc(-c2ccccc2)no1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen?
The InChIKey is LJICPELJZHNJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C24H24N8O.6H2/c1-16-23(21-14-19(31-33-21)17-7-5-4-6-8-17)30-20(15-29-16)18-9-11-27-22(13-18)25(2,3)24(32)28-12-10-26;1-15-21(23-32-31-22(33-23)16-4-6-18(7-5-16)27-11-9-25)30-19(13-29-15)17-8-10-28-20(12-17)24(2,3)14-26;;;;;;/h4-9,11,13-15H,10,12,26H2,1-3H3,(H,28,32);4-8,10,12-13,27H,9,11,25H2,1-3H3;6*1H.
What are the key properties of 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen?
2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen has a molecular weight of 895.13 g/mol, XLogP of 8.73, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;N-(2-aminoethyl)-2-methyl-2-[4-[5-methyl-6-(3-phenyl-1,2-oxazol-5-yl)pyrazin-2-yl]-2-pyridinyl]propanamide;molecular hydrogen is sourced from PubChem (CID 159367579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).