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

C30H34FN7O3S — CID 164995056

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

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide (PubChem CID 164995056) has the molecular formula C30H34FN7O3S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 164995056
• Molecular Formula: C30H34FN7O3S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)n4c(C5=CCC(NC6COC6)CC5)cnc(N)c34)cc2F)nc1
• InChI: InChI=1S/C30H34FN7O3S/c1-17(2)30-36-27(20-7-10-24(23(31)12-20)37-42(39,40)26-11-4-18(3)13-33-26)28-29(32)34-14-25(38(28)30)19-5-8-21(9-6-19)35-22-15-41-16-22/h4-5,7,10-14,17,21-22,35,37H,6,8-9,15-16H2,1-3H3,(H2,32,34)
• InChIKey: HKXQMOLKIUYCRO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.67
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)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide (CID 164995056) is N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)n4c(C5=CCC(NC6COC6)CC5)cnc(N)c34)cc2F)nc1.

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

The InChIKey is HKXQMOLKIUYCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S/c1-17(2)30-36-27(20-7-10-24(23(31)12-20)37-42(39,40)26-11-4-18(3)13-33-26)28-29(32)34-14-25(38(28)30)19-5-8-21(9-6-19)35-22-15-41-16-22/h4-5,7,10-14,17,21-22,35,37H,6,8-9,15-16H2,1-3H3,(H2,32,34).

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

N-[4-[8-amino-5-[4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide has a molecular weight of 591.71 g/mol, XLogP of 4.67, 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)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 164995056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).