(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C28H30N6O2S — CID 169089437

IUPAC(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cc(C)cc2cc(-c3nc([C@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(N)c34)sc12
InChIInChI=1S/C28H30N6O2S/c1-16-10-18-12-21(37-24(18)20(11-16)36-5)22-23-25(30)31-7-9-34(23)26(32-22)17-6-8-33(15-17)27(35)19(14-29)13-28(2,3)4/h7,9-13,17H,6,8,15H2,1-5H3,(H2,30,31)/b19-13+/t17-/m0/s1
InChIKeyWEGXQDVBPXLWDC-AMRJIULGSA-N
MW514.66 g/mol
LogP5.32
Rot. Bonds4

About (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 169089437) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID169089437
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cc(C)cc2cc(-c3nc([C@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(N)c34)sc12
InChIInChI=1S/C28H30N6O2S/c1-16-10-18-12-21(37-24(18)20(11-16)36-5)22-23-25(30)31-7-9-34(23)26(32-22)17-6-8-33(15-17)27(35)19(14-29)13-28(2,3)4/h7,9-13,17H,6,8,15H2,1-5H3,(H2,30,31)/b19-13+/t17-/m0/s1
InChIKeyWEGXQDVBPXLWDC-AMRJIULGSA-N
XLogP5.32
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 175922839
1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 171409091
1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 152898793
1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one
CID 138617503
4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
CID 59133144
1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one
CID 138714090
1-(1-benzothiophen-2-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine;ethane
CID 143469317
4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
CID 71223102
1-[3-[1-(4-acetyl-2-fluoro-6-methoxyphenyl)-8-aminoimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 145112556
3-(1-iodopyrrolidin-3-yl)-1-methylimidazo[1,5-a]pyrazin-8-amine
CID 178092720
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]benzaldehyde
CID 138600992
5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175145901

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 169089437) is (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cc(C)cc2cc(-c3nc([C@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(N)c34)sc12.
What is the InChIKey of (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is WEGXQDVBPXLWDC-AMRJIULGSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-16-10-18-12-21(37-24(18)20(11-16)36-5)22-23-25(30)31-7-9-34(23)26(32-22)17-6-8-33(15-17)27(35)19(14-29)13-28(2,3)4/h7,9-13,17H,6,8,15H2,1-5H3,(H2,30,31)/b19-13+/t17-/m0/s1.
What are the key properties of (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 514.66 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 169089437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).