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

About 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

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 (PubChem CID 145426656) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	145426656
Molecular Formula	C28H27N7O2S
Molecular Weight	525.64 g/mol
Exact Mass	525.19
IUPAC Name	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
SMILES	CC#CC(=O)N1CCC[C@@]1(SC)c1nc(-c2ccc(C(=O)Nc3ccccn3)c(C)c2)c2c(N)nccn12
InChI	InChI=1S/C28H27N7O2S/c1-4-8-22(36)35-15-7-12-28(35,38-3)27-33-23(24-25(29)31-14-16-34(24)27)19-10-11-20(18(2)17-19)26(37)32-21-9-5-6-13-30-21/h5-6,9-11,13-14,16-17H,7,12,15H2,1-3H3,(H2,29,31)(H,30,32,37)/t28-/m1/s1
InChIKey	HGUVHUFZNKCXOF-MUUNZHRXSA-N
XLogP	4.10
TPSA	118.51 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#CC(=O)N1CCC[C@@]1(SC)c1nc(-c2ccc(C(=O)Nc3ccccn3)c(C)c2)c2c(N)nccn12.

What is the InChIKey of 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?

The InChIKey is HGUVHUFZNKCXOF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-4-8-22(36)35-15-7-12-28(35,38-3)27-33-23(24-25(29)31-14-16-34(24)27)19-10-11-20(18(2)17-19)26(37)32-21-9-5-6-13-30-21/h5-6,9-11,13-14,16-17H,7,12,15H2,1-3H3,(H2,29,31)(H,30,32,37)/t28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 525.64 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145426656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).