[4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate

C27H30N4O5S — CID 59852741

About [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 59852741) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate
• PubChem CID: 59852741
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CCC(c3nc(-c4cccc(OCO)c4)c4c(N)nccn34)CC2)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-18-5-11-23(12-6-18)37(33,34)36-16-19-7-9-20(10-8-19)27-30-24(25-26(28)29-13-14-31(25)27)21-3-2-4-22(15-21)35-17-32/h2-6,11-15,19-20,32H,7-10,16-17H2,1H3,(H2,28,29)
• InChIKey: BNLWTBIYAATRIF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 129.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 59852741) is [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(c3nc(-c4cccc(OCO)c4)c4c(N)nccn34)CC2)cc1.

What is the InChIKey of [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate?

The InChIKey is BNLWTBIYAATRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-18-5-11-23(12-6-18)37(33,34)36-16-19-7-9-20(10-8-19)27-30-24(25-26(28)29-13-14-31(25)27)21-3-2-4-22(15-21)35-17-32/h2-6,11-15,19-20,32H,7-10,16-17H2,1H3,(H2,28,29).

What are the key properties of [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate?

[4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 522.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59852741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).