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

C26H27N9O — CID 66562761

IUPAC2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(N5CCCC5CN)cc4)o3)n2)ccn1
InChIInChI=1S/C26H27N9O/c1-26(2,15-28)21-12-17(9-10-30-21)20-14-31-23(29)22(32-20)25-34-33-24(36-25)16-5-7-18(8-6-16)35-11-3-4-19(35)13-27/h5-10,12,14,19H,3-4,11,13,27H2,1-2H3,(H2,29,31)
InChIKeyGDMFRDXFXTWUFM-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.57
Rot. Bonds6

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

2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66562761) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]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-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66562761
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(N5CCCC5CN)cc4)o3)n2)ccn1
InChIInChI=1S/C26H27N9O/c1-26(2,15-28)21-12-17(9-10-30-21)20-14-31-23(29)22(32-20)25-34-33-24(36-25)16-5-7-18(8-6-16)35-11-3-4-19(35)13-27/h5-10,12,14,19H,3-4,11,13,27H2,1-2H3,(H2,29,31)
InChIKeyGDMFRDXFXTWUFM-UHFFFAOYSA-N
XLogP3.57
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]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-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66562761) is 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]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-(aminomethyl)pyrrolidin-1-yl]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-(aminomethyl)pyrrolidin-1-yl]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(N5CCCC5CN)cc4)o3)n2)ccn1.
What is the InChIKey of 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is GDMFRDXFXTWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-26(2,15-28)21-12-17(9-10-30-21)20-14-31-23(29)22(32-20)25-34-33-24(36-25)16-5-7-18(8-6-16)35-11-3-4-19(35)13-27/h5-10,12,14,19H,3-4,11,13,27H2,1-2H3,(H2,29,31).
What are the key properties of 2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[5-amino-6-[5-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 481.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 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-(aminomethyl)pyrrolidin-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 66562761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).