2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

C23H22N8O — CID 66562459

IUPAC2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESC[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1
InChIInChI=1S/C23H22N8O/c1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h4-11,13H,25H2,1-3H3,(H2,26,28)/t13-/m0/s1
InChIKeyKIQFSNOAMRIWOU-ZDUSSCGKSA-N
MW426.48 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66562459) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66562459
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESC[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1
InChIInChI=1S/C23H22N8O/c1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h4-11,13H,25H2,1-3H3,(H2,26,28)/t13-/m0/s1
InChIKeyKIQFSNOAMRIWOU-ZDUSSCGKSA-N
XLogP3.66
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66562459) is 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is C[C@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.
What is the InChIKey of 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is KIQFSNOAMRIWOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22N8O/c1-13(25)14-4-6-15(7-5-14)21-30-31-22(32-21)19-20(26)28-11-17(29-19)16-8-9-27-18(10-16)23(2,3)12-24/h4-11,13H,25H2,1-3H3,(H2,26,28)/t13-/m0/s1.
What are the key properties of 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 426.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[5-[4-[(1S)-1-aminoethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 66562459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).