1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one

C26H25N7OS — CID 145426628

IUPAC1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@]1(SC)c1nc(-c2ccc(Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H25N7OS/c1-3-7-21(34)33-16-6-13-26(33,35-2)25-31-22(23-24(27)29-15-17-32(23)25)18-9-11-19(12-10-18)30-20-8-4-5-14-28-20/h4-5,8-12,14-15,17H,6,13,16H2,1-2H3,(H2,27,29)(H,28,30)/t26-/m1/s1
InChIKeySLCMMHMSUVGNFY-AREMUKBSSA-N
MW483.60 g/mol
LogP4.28
Rot. Bonds5

About 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one

1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 145426628) has the molecular formula C26H25N7OS and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one
PubChem CID145426628
Molecular FormulaC26H25N7OS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC Name1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@]1(SC)c1nc(-c2ccc(Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H25N7OS/c1-3-7-21(34)33-16-6-13-26(33,35-2)25-31-22(23-24(27)29-15-17-32(23)25)18-9-11-19(12-10-18)30-20-8-4-5-14-28-20/h4-5,8-12,14-15,17H,6,13,16H2,1-2H3,(H2,27,29)(H,28,30)/t26-/m1/s1
InChIKeySLCMMHMSUVGNFY-AREMUKBSSA-N
XLogP4.28
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one with MolForge

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Related Compounds

4-[8-amino-3-[(2R)-1-but-2-ynoyl-2-methylsulfanylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methyl-N-pyridin-2-ylbenzamide
CID 145426656
1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
CID 159686039
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 90186394
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361
1-[2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255691
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 165389052
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 126505240
4-[8-amino-3-(aminomethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226567
4-[8-amino-3-(6-methyl-6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 144510125
N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide
CID 157337758

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one (CID 145426628) is 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@]1(SC)c1nc(-c2ccc(Nc3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is SLCMMHMSUVGNFY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N7OS/c1-3-7-21(34)33-16-6-13-26(33,35-2)25-31-22(23-24(27)29-15-17-32(23)25)18-9-11-19(12-10-18)30-20-8-4-5-14-28-20/h4-5,8-12,14-15,17H,6,13,16H2,1-2H3,(H2,27,29)(H,28,30)/t26-/m1/s1.
What are the key properties of 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one?
1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 483.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 145426628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).