5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide

C22H18N8O3 — CID 168842217

IUPAC5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide
SMILESCc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4nnc(C5COC5)o4)c3)c2nc1C
InChIInChI=1S/C22H18N8O3/c1-11-12(2)27-18-16(19(23)25-8-17(18)26-11)4-3-13-5-14(7-24-6-13)20(31)28-22-30-29-21(33-22)15-9-32-10-15/h5-8,15H,9-10H2,1-2H3,(H2,23,25)(H,28,30,31)
InChIKeyHJXVPKNAVHEJHI-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.77
Rot. Bonds3

About 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide

5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 168842217) has the molecular formula C22H18N8O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide
PubChem CID168842217
Molecular FormulaC22H18N8O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide
SMILESCc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4nnc(C5COC5)o4)c3)c2nc1C
InChIInChI=1S/C22H18N8O3/c1-11-12(2)27-18-16(19(23)25-8-17(18)26-11)4-3-13-5-14(7-24-6-13)20(31)28-22-30-29-21(33-22)15-9-32-10-15/h5-8,15H,9-10H2,1-2H3,(H2,23,25)(H,28,30,31)
InChIKeyHJXVPKNAVHEJHI-UHFFFAOYSA-N
XLogP1.77
TPSA154.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide (CID 168842217) is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide is Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4nnc(C5COC5)o4)c3)c2nc1C.
What is the InChIKey of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is HJXVPKNAVHEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O3/c1-11-12(2)27-18-16(19(23)25-8-17(18)26-11)4-3-13-5-14(7-24-6-13)20(31)28-22-30-29-21(33-22)15-9-32-10-15/h5-8,15H,9-10H2,1-2H3,(H2,23,25)(H,28,30,31).
What are the key properties of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide?
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[5-(oxetan-3-yl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 168842217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).