6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

C25H24ClF4N9O — CID 174018772

About 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 174018772) has the molecular formula C25H24ClF4N9O and a molecular weight of 577.97 g/mol. Its IUPAC name is 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
• PubChem CID: 174018772
• Molecular Formula: C25H24ClF4N9O
• Molecular Weight: 577.97 g/mol
• Exact Mass: 577.17
• IUPAC Name: 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
• SMILES: CNc1nccnc1C(=CN)Oc1cnc2nc(Nc3ccc(CN4CC(F)C4)c(C(F)(F)F)c3)n(C)c2c1Cl
• InChI: InChI=1S/C25H24ClF4N9O/c1-32-22-20(33-5-6-34-22)17(8-31)40-18-9-35-23-21(19(18)26)38(2)24(37-23)36-15-4-3-13(10-39-11-14(27)12-39)16(7-15)25(28,29)30/h3-9,14H,10-12,31H2,1-2H3,(H,32,34)(H,35,36,37)
• InChIKey: QHZCTJOEXGYIBU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.97
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (CID 174018772) is 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is CNc1nccnc1C(=CN)Oc1cnc2nc(Nc3ccc(CN4CC(F)C4)c(C(F)(F)F)c3)n(C)c2c1Cl.

What is the InChIKey of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The InChIKey is QHZCTJOEXGYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N9O/c1-32-22-20(33-5-6-34-22)17(8-31)40-18-9-35-23-21(19(18)26)38(2)24(37-23)36-15-4-3-13(10-39-11-14(27)12-39)16(7-15)25(28,29)30/h3-9,14H,10-12,31H2,1-2H3,(H,32,34)(H,35,36,37).

What are the key properties of 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 577.97 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 174018772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).