1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone

C21H21N5O3 — CID 138749752

IUPAC1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
SMILESCOc1cc(C#Cc2nc(C3CN(C(C)=O)C3)n3ccnc(N)c23)cc(OC)c1
InChIInChI=1S/C21H21N5O3/c1-13(27)25-11-15(12-25)21-24-18(19-20(22)23-6-7-26(19)21)5-4-14-8-16(28-2)10-17(9-14)29-3/h6-10,15H,11-12H2,1-3H3,(H2,22,23)
InChIKeyJOOUBOGSKSTMOV-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.67
Rot. Bonds3

About 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone

1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone (PubChem CID 138749752) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
PubChem CID138749752
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
SMILESCOc1cc(C#Cc2nc(C3CN(C(C)=O)C3)n3ccnc(N)c23)cc(OC)c1
InChIInChI=1S/C21H21N5O3/c1-13(27)25-11-15(12-25)21-24-18(19-20(22)23-6-7-26(19)21)5-4-14-8-16(28-2)10-17(9-14)29-3/h6-10,15H,11-12H2,1-3H3,(H2,22,23)
InChIKeyJOOUBOGSKSTMOV-UHFFFAOYSA-N
XLogP1.67
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone (CID 138749752) is 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone is COc1cc(C#Cc2nc(C3CN(C(C)=O)C3)n3ccnc(N)c23)cc(OC)c1.
What is the InChIKey of 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The InChIKey is JOOUBOGSKSTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13(27)25-11-15(12-25)21-24-18(19-20(22)23-6-7-26(19)21)5-4-14-8-16(28-2)10-17(9-14)29-3/h6-10,15H,11-12H2,1-3H3,(H2,22,23).
What are the key properties of 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone has a molecular weight of 391.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 138749752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).