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

C30H30FN7O3S — CID 167126888

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

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-3-sulfonamide (PubChem CID 167126888) has the molecular formula C30H30FN7O3S and a molecular weight of 587.68 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]-5-methylpyridine-3-sulfonamide.

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]-5-methylpyridine-3-sulfonamide
• PubChem CID: 167126888
• Molecular Formula: C30H30FN7O3S
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.21
• IUPAC Name: N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-3-sulfonamide
• SMILES: Cc1cncc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)n4c(-c5ccc(NC6COC6)cc5)cnc(N)c34)cc2F)c1
• InChI: InChI=1S/C30H30FN7O3S/c1-17(2)30-36-27(20-6-9-25(24(31)11-20)37-42(39,40)23-10-18(3)12-33-13-23)28-29(32)34-14-26(38(28)30)19-4-7-21(8-5-19)35-22-15-41-16-22/h4-14,17,22,35,37H,15-16H2,1-3H3,(H2,32,34)
• InChIKey: FQHXOZAOWNSZSU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-5-methylpyridine-3-sulfonamide?

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]-5-methylpyridine-3-sulfonamide (CID 167126888) is N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-3-sulfonamide.

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]-5-methylpyridine-3-sulfonamide?

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]-5-methylpyridine-3-sulfonamide is Cc1cncc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)n4c(-c5ccc(NC6COC6)cc5)cnc(N)c34)cc2F)c1.

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]-5-methylpyridine-3-sulfonamide?

The InChIKey is FQHXOZAOWNSZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3S/c1-17(2)30-36-27(20-6-9-25(24(31)11-20)37-42(39,40)23-10-18(3)12-33-13-23)28-29(32)34-14-26(38(28)30)19-4-7-21(8-5-19)35-22-15-41-16-22/h4-14,17,22,35,37H,15-16H2,1-3H3,(H2,32,34).

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]-5-methylpyridine-3-sulfonamide?

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-3-sulfonamide has a molecular weight of 587.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-5-methylpyridine-3-sulfonamide is sourced from PubChem (CID 167126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).