2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid

C26H27FN8O5S — CID 135160810

About 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid

2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid (PubChem CID 135160810) has the molecular formula C26H27FN8O5S and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid.

Molecular Properties

• Compound Name: 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid
• PubChem CID: 135160810
• Molecular Formula: C26H27FN8O5S
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid
• SMILES: COc1cc(OC)c(F)c(N(Cc2nccn2S(=O)O)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3n2)c1
• InChI: InChI=1S/C26H27FN8O5S/c1-26(2,36)15-33-13-16(11-30-33)19-12-29-18-5-6-22(32-25(18)31-19)34(14-23-28-7-8-35(23)41(37)38)20-9-17(39-3)10-21(40-4)24(20)27/h5-13,36H,14-15H2,1-4H3,(H,37,38)
• InChIKey: PIAHUEWSTPKERH-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 153.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid?

The IUPAC name of 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid (CID 135160810) is 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid.

What is the SMILES notation for 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid?

The canonical SMILES for 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid is COc1cc(OC)c(F)c(N(Cc2nccn2S(=O)O)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3n2)c1.

What is the InChIKey of 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid?

The InChIKey is PIAHUEWSTPKERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O5S/c1-26(2,36)15-33-13-16(11-30-33)19-12-29-18-5-6-22(32-25(18)31-19)34(14-23-28-7-8-35(23)41(37)38)20-9-17(39-3)10-21(40-4)24(20)27/h5-13,36H,14-15H2,1-4H3,(H,37,38).

What are the key properties of 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid?

2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid has a molecular weight of 582.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid is sourced from PubChem (CID 135160810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).