(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one

C26H30N6O3 — CID 138713832

IUPAC(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one
SMILESCOc1cc(C#Cc2nc(C3CN(C(=O)/C=C/CNC(C)C)C3)n3ccnc(N)c23)cc(OC)c1
InChIInChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-15-19(16-31)26-30-22(24-25(27)29-10-11-32(24)26)8-7-18-12-20(34-3)14-21(13-18)35-4/h5-6,10-14,17,19,28H,9,15-16H2,1-4H3,(H2,27,29)/b6-5+
InChIKeyFJGOKOLQDKWXKI-AATRIKPKSA-N
MW474.57 g/mol
LogP2.21
Rot. Bonds7

About (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)but-2-en-1-one (PubChem CID 138713832) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 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]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)but-2-en-1-one
PubChem CID138713832
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one
SMILESCOc1cc(C#Cc2nc(C3CN(C(=O)/C=C/CNC(C)C)C3)n3ccnc(N)c23)cc(OC)c1
InChIInChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-15-19(16-31)26-30-22(24-25(27)29-10-11-32(24)26)8-7-18-12-20(34-3)14-21(13-18)35-4/h5-6,10-14,17,19,28H,9,15-16H2,1-4H3,(H2,27,29)/b6-5+
InChIKeyFJGOKOLQDKWXKI-AATRIKPKSA-N
XLogP2.21
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)but-2-en-1-one (CID 138713832) is (E)-1-[3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)but-2-en-1-one is COc1cc(C#Cc2nc(C3CN(C(=O)/C=C/CNC(C)C)C3)n3ccnc(N)c23)cc(OC)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]-4-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is FJGOKOLQDKWXKI-AATRIKPKSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-15-19(16-31)26-30-22(24-25(27)29-10-11-32(24)26)8-7-18-12-20(34-3)14-21(13-18)35-4/h5-6,10-14,17,19,28H,9,15-16H2,1-4H3,(H2,27,29)/b6-5+.
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]-4-(propan-2-ylamino)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]-4-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 474.57 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 138713832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).