2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine

C28H31BrN8O — CID 158460179

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine (PubChem CID 158460179) has the molecular formula C28H31BrN8O and a molecular weight of 575.52 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 158460179
• Molecular Formula: C28H31BrN8O
• Molecular Weight: 575.52 g/mol
• Exact Mass: 574.18
• IUPAC Name: 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
• SMILES: Cc1nc2nccc(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c3)c2[nH]1.Cc1nc2nccc(Br)c2[nH]1
• InChI: InChI=1S/C21H25N5O.C7H6BrN3/c1-13(2)10-21(4,23)12-27-18-6-5-15(9-16(18)11-22)17-7-8-24-20-19(17)25-14(3)26-20;1-4-10-6-5(8)2-3-9-7(6)11-4/h5-9,13H,10,12,23H2,1-4H3,(H,24,25,26);2-3H,1H3,(H,9,10,11)/t21-;/m0./s1
• InChIKey: HFBNGDCFKIAJOV-BOXHHOBZSA-N
• XLogP: 5.98
• TPSA: 142.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine (CID 158460179) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine is Cc1nc2nccc(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c3)c2[nH]1.Cc1nc2nccc(Br)c2[nH]1.

What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine?

The InChIKey is HFBNGDCFKIAJOV-BOXHHOBZSA-N. The full InChI is InChI=1S/C21H25N5O.C7H6BrN3/c1-13(2)10-21(4,23)12-27-18-6-5-15(9-16(18)11-22)17-7-8-24-20-19(17)25-14(3)26-20;1-4-10-6-5(8)2-3-9-7(6)11-4/h5-9,13H,10,12,23H2,1-4H3,(H,24,25,26);2-3H,1H3,(H,9,10,11)/t21-;/m0./s1.

What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine?

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine has a molecular weight of 575.52 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158460179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).