4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol

C21H20N4O3S — CID 135998318

IUPAC4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-19(16-6-8-17(26)9-7-16)25-11-10-22-20(21(25)24-14)23-13-15-4-3-5-18(12-15)29(2,27)28/h3-12,26H,13H2,1-2H3,(H,22,23)
InChIKeyORKPQBQQHIVIIQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.43
Rot. Bonds5

About 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol

4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol (PubChem CID 135998318) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol.

Molecular Properties

Compound Name4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol
PubChem CID135998318
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol
SMILESCc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-19(16-6-8-17(26)9-7-16)25-11-10-22-20(21(25)24-14)23-13-15-4-3-5-18(12-15)29(2,27)28/h3-12,26H,13H2,1-2H3,(H,22,23)
InChIKeyORKPQBQQHIVIIQ-UHFFFAOYSA-N
XLogP3.43
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol?
The IUPAC name of 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol (CID 135998318) is 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol.
What is the SMILES notation for 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol?
The canonical SMILES for 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol is Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)cc1.
What is the InChIKey of 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol?
The InChIKey is ORKPQBQQHIVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-19(16-6-8-17(26)9-7-16)25-11-10-22-20(21(25)24-14)23-13-15-4-3-5-18(12-15)29(2,27)28/h3-12,26H,13H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol?
4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol has a molecular weight of 408.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol is sourced from PubChem (CID 135998318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).