N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide

C30H28F2N6O3S — CID 167126852

About N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 167126852) has the molecular formula C30H28F2N6O3S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
• PubChem CID: 167126852
• Molecular Formula: C30H28F2N6O3S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
• SMILES: CC(C)c1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(-c3ccc(NC4COC4)cc3)n12
• InChI: InChI=1S/C30H28F2N6O3S/c1-17(2)30-36-27(19-9-12-24(23(32)13-19)37-42(39,40)26-6-4-3-5-22(26)31)28-29(33)34-14-25(38(28)30)18-7-10-20(11-8-18)35-21-15-41-16-21/h3-14,17,21,35,37H,15-16H2,1-2H3,(H2,33,34)
• InChIKey: GVVLPDUPRTZWRJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide (CID 167126852) is N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide is CC(C)c1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(-c3ccc(NC4COC4)cc3)n12.

What is the InChIKey of N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?

The InChIKey is GVVLPDUPRTZWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3S/c1-17(2)30-36-27(19-9-12-24(23(32)13-19)37-42(39,40)26-6-4-3-5-22(26)31)28-29(33)34-14-25(38(28)30)18-7-10-20(11-8-18)35-21-15-41-16-21/h3-14,17,21,35,37H,15-16H2,1-2H3,(H2,33,34).

What are the key properties of N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 590.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 167126852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).