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

C26H30N6O2S — CID 175922839

About 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

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 (PubChem CID 175922839) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175922839
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 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
• SMILES: COc1cc(C)cc2cc(-c3nc(C4CCN(C(=O)C=CCN(C)C)C4)n4ccnc(N)c34)sc12
• InChI: InChI=1S/C26H30N6O2S/c1-16-12-18-14-20(35-24(18)19(13-16)34-4)22-23-25(27)28-8-11-32(23)26(29-22)17-7-10-31(15-17)21(33)6-5-9-30(2)3/h5-6,8,11-14,17H,7,9-10,15H2,1-4H3,(H2,27,28)
• InChIKey: GFBLBNDJARVJNA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C)cc2cc(-c3nc(C4CCN(C(=O)C=CCN(C)C)C4)n4ccnc(N)c34)sc12.

What is the InChIKey of 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?

The InChIKey is GFBLBNDJARVJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-16-12-18-14-20(35-24(18)19(13-16)34-4)22-23-25(27)28-8-11-32(23)26(29-22)17-7-10-31(15-17)21(33)6-5-9-30(2)3/h5-6,8,11-14,17H,7,9-10,15H2,1-4H3,(H2,27,28).

What are the key properties of 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?

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 has a molecular weight of 490.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175922839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).