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

C25H25ClF3N9O2 — CID 164558813

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

1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol (PubChem CID 164558813) has the molecular formula C25H25ClF3N9O2 and a molecular weight of 575.98 g/mol. Its IUPAC name is 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
• PubChem CID: 164558813
• Molecular Formula: C25H25ClF3N9O2
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.18
• IUPAC Name: 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
• SMILES: CNc1nccnc1/C(=C\N)Oc1cnc2nc(Nc3cc(CN4CC(O)C4)cc(C(F)(F)F)c3)n(C)c2c1Cl
• InChI: InChI=1S/C25H25ClF3N9O2/c1-31-22-20(32-3-4-33-22)17(8-30)40-18-9-34-23-21(19(18)26)37(2)24(36-23)35-15-6-13(10-38-11-16(39)12-38)5-14(7-15)25(27,28)29/h3-9,16,39H,10-12,30H2,1-2H3,(H,31,33)(H,34,35,36)/b17-8+
• InChIKey: SHTUTEUVKWXUJZ-CAOOACKPSA-N
• XLogP: 3.73
• TPSA: 139.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.98
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol (CID 164558813) is 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol.

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

The canonical SMILES for 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol is CNc1nccnc1/C(=C\N)Oc1cnc2nc(Nc3cc(CN4CC(O)C4)cc(C(F)(F)F)c3)n(C)c2c1Cl.

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

The InChIKey is SHTUTEUVKWXUJZ-CAOOACKPSA-N. The full InChI is InChI=1S/C25H25ClF3N9O2/c1-31-22-20(32-3-4-33-22)17(8-30)40-18-9-34-23-21(19(18)26)37(2)24(36-23)35-15-6-13(10-38-11-16(39)12-38)5-14(7-15)25(27,28)29/h3-9,16,39H,10-12,30H2,1-2H3,(H,31,33)(H,34,35,36)/b17-8+.

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

1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol has a molecular weight of 575.98 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol is sourced from PubChem (CID 164558813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).