2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid

C22H27F2N7O5S2 — CID 87616648

About 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid

2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid (PubChem CID 87616648) has the molecular formula C22H27F2N7O5S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid
• PubChem CID: 87616648
• Molecular Formula: C22H27F2N7O5S2
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.15
• IUPAC Name: 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid
• SMILES: CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
• InChI: InChI=1S/C21H23F2N7O2S.CH4O3S/c1-21(2,3)19-27-16(12-7-6-11(22)10-13(12)23)17(28-19)14-8-9-15-18(25-14)30(20(24)26-15)33(31,32)29(4)5;1-5(2,3)4/h6-10H,1-5H3,(H2,24,26)(H,27,28);1H3,(H,2,3,4)
• InChIKey: TZUSAXPYPCMJLL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 177.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid?

The IUPAC name of 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid (CID 87616648) is 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid.

What is the SMILES notation for 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid?

The canonical SMILES for 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid is CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O.

What is the InChIKey of 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid?

The InChIKey is TZUSAXPYPCMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2S.CH4O3S/c1-21(2,3)19-27-16(12-7-6-11(22)10-13(12)23)17(28-19)14-8-9-15-18(25-14)30(20(24)26-15)33(31,32)29(4)5;1-5(2,3)4/h6-10H,1-5H3,(H2,24,26)(H,27,28);1H3,(H,2,3,4).

What are the key properties of 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid?

2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid has a molecular weight of 571.63 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-tert-butyl-4-(2,4-difluorophenyl)-1H-imidazol-5-yl]-N,N-dimethylimidazo[4,5-b]pyridine-3-sulfonamide;methanesulfonic acid is sourced from PubChem (CID 87616648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).