6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C29H28N8O2S — CID 134456202

About 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456202) has the molecular formula C29H28N8O2S and a molecular weight of 552.66 g/mol. Its IUPAC name is 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456202
• Molecular Formula: C29H28N8O2S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.21
• IUPAC Name: 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nc(C)cs1
• InChI: InChI=1S/C29H28N8O2S/c1-17-16-40-29(31-17)20-9-7-10-21(27(20)38-3)34-22-14-24(35-23-11-6-8-19(15-30)33-23)36-28-26(22)32-18(2)37(28)25-12-4-5-13-39-25/h6-11,14,16,25H,4-5,12-13H2,1-3H3,(H2,33,34,35,36)
• InChIKey: BBSWMKJBVMHZBA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456202) is 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nc(C)cs1.

What is the InChIKey of 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is BBSWMKJBVMHZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2S/c1-17-16-40-29(31-17)20-9-7-10-21(27(20)38-3)34-22-14-24(35-23-11-6-8-19(15-30)33-23)36-28-26(22)32-18(2)37(28)25-12-4-5-13-39-25/h6-11,14,16,25H,4-5,12-13H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 552.66 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).