(E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one

C28H29N5O2 — CID 139304023

About (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 139304023) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 139304023
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: C/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3C)c(C)c2)c2c(N)nccn12
• InChI: InChI=1S/C28H29N5O2/c1-4-8-24(34)32-15-7-10-21(32)28-31-25(26-27(29)30-14-16-33(26)28)20-12-13-23(19(3)17-20)35-22-11-6-5-9-18(22)2/h4-6,8-9,11-14,16-17,21H,7,10,15H2,1-3H3,(H2,29,30)/b8-4+/t21-/m0/s1
• InChIKey: PDYNRRRDQVKXIW-VPVJOJIASA-N
• XLogP: 5.63
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 139304023) is (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3C)c(C)c2)c2c(N)nccn12.

What is the InChIKey of (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is PDYNRRRDQVKXIW-VPVJOJIASA-N. The full InChI is InChI=1S/C28H29N5O2/c1-4-8-24(34)32-15-7-10-21(32)28-31-25(26-27(29)30-14-16-33(26)28)20-12-13-23(19(3)17-20)35-22-11-6-5-9-18(22)2/h4-6,8-9,11-14,16-17,21H,7,10,15H2,1-3H3,(H2,29,30)/b8-4+/t21-/m0/s1.

What are the key properties of (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one?

(E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 139304023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).