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

C23H23N5O3 — CID 138678990

IUPAC(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C23H23N5O3/c1-4-5-20(29)27-13-16(14-27)23-26-19(21-22(24)25-8-9-28(21)23)7-6-15-10-17(30-2)12-18(11-15)31-3/h4-5,8-12,16H,13-14H2,1-3H3,(H2,24,25)/b5-4+
InChIKeyMADNVMUCLLTMEQ-SNAWJCMRSA-N
MW417.47 g/mol
LogP2.23
Rot. Bonds4

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

(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one (PubChem CID 138678990) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one
PubChem CID138678990
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C23H23N5O3/c1-4-5-20(29)27-13-16(14-27)23-26-19(21-22(24)25-8-9-28(21)23)7-6-15-10-17(30-2)12-18(11-15)31-3/h4-5,8-12,16H,13-14H2,1-3H3,(H2,24,25)/b5-4+
InChIKeyMADNVMUCLLTMEQ-SNAWJCMRSA-N
XLogP2.23
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.23
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 (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one (CID 138678990) is (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CC(c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1.
What is the InChIKey of (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one?
The InChIKey is MADNVMUCLLTMEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-5-20(29)27-13-16(14-27)23-26-19(21-22(24)25-8-9-28(21)23)7-6-15-10-17(30-2)12-18(11-15)31-3/h4-5,8-12,16H,13-14H2,1-3H3,(H2,24,25)/b5-4+.
What are the key properties of (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one?
(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one has a molecular weight of 417.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138678990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).