2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

C54H59N15O3 — CID 158300805

IUPAC2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3CNCCN3)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(CNCC3(C)COC3)cc2)o1.[H][H].[H][H]
InChIInChI=1S/C28H29N7O2.C26H26N8O.2H2/c1-18-24(33-22(13-32-18)21-9-10-31-23(11-21)27(2,3)14-29)26-35-34-25(37-26)20-7-5-19(6-8-20)12-30-15-28(4)16-36-17-28;1-16-23(32-21(14-31-16)19-8-9-30-22(12-19)26(2,3)15-27)25-34-33-24(35-25)18-6-4-17(5-7-18)20-13-28-10-11-29-20;;/h5-11,13,30H,12,15-17H2,1-4H3;4-9,12,14,20,28-29H,10-11,13H2,1-3H3;2*1H
InChIKeyGMLZNTCALFBQHZ-UHFFFAOYSA-N
MW966.17 g/mol
LogP8.58
Rot. Bonds13

About 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (PubChem CID 158300805) has the molecular formula C54H59N15O3 and a molecular weight of 966.17 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
PubChem CID158300805
Molecular FormulaC54H59N15O3
Molecular Weight966.17 g/mol
Exact Mass965.49
IUPAC Name2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3CNCCN3)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(CNCC3(C)COC3)cc2)o1.[H][H].[H][H]
InChIInChI=1S/C28H29N7O2.C26H26N8O.2H2/c1-18-24(33-22(13-32-18)21-9-10-31-23(11-21)27(2,3)14-29)26-35-34-25(37-26)20-7-5-19(6-8-20)12-30-15-28(4)16-36-17-28;1-16-23(32-21(14-31-16)19-8-9-30-22(12-19)26(2,3)15-27)25-34-33-24(35-25)18-6-4-17(5-7-18)20-13-28-10-11-29-20;;/h5-11,13,30H,12,15-17H2,1-4H3;4-9,12,14,20,28-29H,10-11,13H2,1-3H3;2*1H
InChIKeyGMLZNTCALFBQHZ-UHFFFAOYSA-N
XLogP8.58
TPSA248.08 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.17
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The IUPAC name of 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (CID 158300805) is 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.
What is the SMILES notation for 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The canonical SMILES for 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3CNCCN3)cc2)o1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(CNCC3(C)COC3)cc2)o1.[H][H].[H][H].
What is the InChIKey of 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The InChIKey is GMLZNTCALFBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2.C26H26N8O.2H2/c1-18-24(33-22(13-32-18)21-9-10-31-23(11-21)27(2,3)14-29)26-35-34-25(37-26)20-7-5-19(6-8-20)12-30-15-28(4)16-36-17-28;1-16-23(32-21(14-31-16)19-8-9-30-22(12-19)26(2,3)15-27)25-34-33-24(35-25)18-6-4-17(5-7-18)20-13-28-10-11-29-20;;/h5-11,13,30H,12,15-17H2,1-4H3;4-9,12,14,20,28-29H,10-11,13H2,1-3H3;2*1H.
What are the key properties of 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen has a molecular weight of 966.17 g/mol, XLogP of 8.58, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[5-methyl-6-[5-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;2-methyl-2-[4-[5-methyl-6-[5-(4-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is sourced from PubChem (CID 158300805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).