2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

C20H23ClN6O2 — CID 122446623

About 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (PubChem CID 122446623) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• PubChem CID: 122446623
• Molecular Formula: C20H23ClN6O2
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.16
• IUPAC Name: 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccc(-c2nc3ncc(Cl)c(N[C@H]4CCN(C)C4)c3[nH]2)cc1
• InChI: InChI=1S/C20H23ClN6O2/c1-22-16(28)11-29-14-5-3-12(4-6-14)19-25-18-17(15(21)9-23-20(18)26-19)24-13-7-8-27(2)10-13/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,28)(H2,23,24,25,26)/t13-/m0/s1
• InChIKey: FVHSFXZLUXJCQY-ZDUSSCGKSA-N
• XLogP: 2.52
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The IUPAC name of 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (CID 122446623) is 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The canonical SMILES for 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(-c2nc3ncc(Cl)c(N[C@H]4CCN(C)C4)c3[nH]2)cc1.

What is the InChIKey of 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The InChIKey is FVHSFXZLUXJCQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-22-16(28)11-29-14-5-3-12(4-6-14)19-25-18-17(15(21)9-23-20(18)26-19)24-13-7-8-27(2)10-13/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,28)(H2,23,24,25,26)/t13-/m0/s1.

What are the key properties of 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 414.90 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 122446623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).