2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

C28H31ClN6O3 — CID 122446497

About 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (PubChem CID 122446497) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• PubChem CID: 122446497
• Molecular Formula: C28H31ClN6O3
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(CCOc5ccccc5)CC4)c3[nH]2)cc1
• InChI: InChI=1S/C28H31ClN6O3/c1-30-24(36)18-38-22-9-7-19(8-10-22)27-33-26-25(23(29)17-31-28(26)34-27)32-20-11-13-35(14-12-20)15-16-37-21-5-3-2-4-6-21/h2-10,17,20H,11-16,18H2,1H3,(H,30,36)(H2,31,32,33,34)
• InChIKey: GYFOLHLDMHKWDW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The IUPAC name of 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (CID 122446497) is 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The canonical SMILES for 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(CCOc5ccccc5)CC4)c3[nH]2)cc1.

What is the InChIKey of 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The InChIKey is GYFOLHLDMHKWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-30-24(36)18-38-22-9-7-19(8-10-22)27-33-26-25(23(29)17-31-28(26)34-27)32-20-11-13-35(14-12-20)15-16-37-21-5-3-2-4-6-21/h2-10,17,20H,11-16,18H2,1H3,(H,30,36)(H2,31,32,33,34).

What are the key properties of 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 535.05 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 122446497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).