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

C22H21N5O3 — CID 138679008

IUPAC1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C22H21N5O3/c1-4-19(28)26-12-15(13-26)22-25-18(20-21(23)24-7-8-27(20)22)6-5-14-9-16(29-2)11-17(10-14)30-3/h4,7-11,15H,1,12-13H2,2-3H3,(H2,23,24)
InChIKeyBKNHIRCVBVWAHB-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.84
Rot. Bonds4

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

1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 138679008) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 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]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID138679008
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C22H21N5O3/c1-4-19(28)26-12-15(13-26)22-25-18(20-21(23)24-7-8-27(20)22)6-5-14-9-16(29-2)11-17(10-14)30-3/h4,7-11,15H,1,12-13H2,2-3H3,(H2,23,24)
InChIKeyBKNHIRCVBVWAHB-UHFFFAOYSA-N
XLogP1.84
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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]prop-2-en-1-one?
The IUPAC name of 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one (CID 138679008) is 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one.
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]prop-2-en-1-one?
The canonical SMILES for 1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)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]prop-2-en-1-one?
The InChIKey is BKNHIRCVBVWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-19(28)26-12-15(13-26)22-25-18(20-21(23)24-7-8-27(20)22)6-5-14-9-16(29-2)11-17(10-14)30-3/h4,7-11,15H,1,12-13H2,2-3H3,(H2,23,24).
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]prop-2-en-1-one?
1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 403.44 g/mol, XLogP of 1.84, 4 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]prop-2-en-1-one is sourced from PubChem (CID 138679008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).