5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C29H27N7O2S — CID 160745388

About 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 160745388) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 160745388
• Molecular Formula: C29H27N7O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.19
• IUPAC Name: 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nccs4)c3OC)c3nc(C)n(C4CCCCO4)c3n2)n1
• InChI: InChI=1S/C29H27N7O2S/c1-18-32-26-23(35-22-10-7-9-21(27(22)37-3)29-31-13-15-39-29)17-20(16-19-8-6-11-24(30-2)33-19)34-28(26)36(18)25-12-4-5-14-38-25/h6-11,13,15,17,25H,4-5,12,14,16H2,1,3H3,(H,34,35)
• InChIKey: AGISGDHNCMTZDJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 91.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 160745388) is 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nccs4)c3OC)c3nc(C)n(C4CCCCO4)c3n2)n1.

What is the InChIKey of 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is AGISGDHNCMTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-18-32-26-23(35-22-10-7-9-21(27(22)37-3)29-31-13-15-39-29)17-20(16-19-8-6-11-24(30-2)33-19)34-28(26)36(18)25-12-4-5-14-38-25/h6-11,13,15,17,25H,4-5,12,14,16H2,1,3H3,(H,34,35).

What are the key properties of 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 537.65 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 160745388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).