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

C23H23N9O — CID 66562759

IUPAC2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4)o3)n2)ccn1
InChIInChI=1S/C23H23N9O/c1-23(2,13-25)18-11-15(7-9-28-18)17-12-29-20(26)19(30-17)22-32-31-21(33-22)14-3-5-16(6-4-14)27-10-8-24/h3-7,9,11-12,27H,8,10,24H2,1-2H3,(H2,26,29)
InChIKeyJFMPISPSGNNNGJ-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.01
Rot. Bonds7

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

2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66562759) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66562759
Molecular FormulaC23H23N9O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4)o3)n2)ccn1
InChIInChI=1S/C23H23N9O/c1-23(2,13-25)18-11-15(7-9-28-18)17-12-29-20(26)19(30-17)22-32-31-21(33-22)14-3-5-16(6-4-14)27-10-8-24/h3-7,9,11-12,27H,8,10,24H2,1-2H3,(H2,26,29)
InChIKeyJFMPISPSGNNNGJ-UHFFFAOYSA-N
XLogP3.01
TPSA165.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)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-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66562759) is 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)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-(2-aminoethylamino)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-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4)o3)n2)ccn1.
What is the InChIKey of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is JFMPISPSGNNNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O/c1-23(2,13-25)18-11-15(7-9-28-18)17-12-29-20(26)19(30-17)22-32-31-21(33-22)14-3-5-16(6-4-14)27-10-8-24/h3-7,9,11-12,27H,8,10,24H2,1-2H3,(H2,26,29).
What are the key properties of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 441.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 66562759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).