N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide

C25H24FN5OS — CID 58878149

IUPACN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
SMILESC#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)sc12
InChIInChI=1S/C25H24FN5OS/c1-3-16-8-9-19(26)18-12-20(33-23(16)18)21-22-24(27)28-10-11-31(22)25(30-21)17-6-4-15(5-7-17)13-29-14(2)32/h1,8-12,15,17H,4-7,13H2,2H3,(H2,27,28)(H,29,32)
InChIKeyZMHMMUVKQUDVKX-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.72
Rot. Bonds4

About N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide

N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide (PubChem CID 58878149) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
PubChem CID58878149
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
SMILESC#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)sc12
InChIInChI=1S/C25H24FN5OS/c1-3-16-8-9-19(26)18-12-20(33-23(16)18)21-22-24(27)28-10-11-31(22)25(30-21)17-6-4-15(5-7-17)13-29-14(2)32/h1,8-12,15,17H,4-7,13H2,2H3,(H2,27,28)(H,29,32)
InChIKeyZMHMMUVKQUDVKX-UHFFFAOYSA-N
XLogP4.72
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?
The IUPAC name of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide (CID 58878149) is N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?
The canonical SMILES for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide is C#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)sc12.
What is the InChIKey of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?
The InChIKey is ZMHMMUVKQUDVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-3-16-8-9-19(26)18-12-20(33-23(16)18)21-22-24(27)28-10-11-31(22)25(30-21)17-6-4-15(5-7-17)13-29-14(2)32/h1,8-12,15,17H,4-7,13H2,2H3,(H2,27,28)(H,29,32).
What are the key properties of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?
N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 58878149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).