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

C27H30N4O5S — CID 59852741

IUPAC[4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3nc(-c4cccc(OCO)c4)c4c(N)nccn34)CC2)cc1
InChIInChI=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)
InChIKeyBNLWTBIYAATRIF-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.29
Rot. Bonds8

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 CID59852741
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name[4-[8-amino-1-[3-(hydroxymethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(c3nc(-c4cccc(OCO)c4)c4c(N)nccn34)CC2)cc1
InChIInChI=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)
InChIKeyBNLWTBIYAATRIF-UHFFFAOYSA-N
XLogP4.29
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).