(2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one

C20H27BrN4O2S — CID 11532843

About (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one

(2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one (PubChem CID 11532843) has the molecular formula C20H27BrN4O2S and a molecular weight of 467.43 g/mol. Its IUPAC name is (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
• PubChem CID: 11532843
• Molecular Formula: C20H27BrN4O2S
• Molecular Weight: 467.43 g/mol
• Exact Mass: 466.10
• IUPAC Name: (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
• SMILES: CCCC[C@H]1c2nc(-c3ccccc3OC)c(Br)n2CCN1C(=O)[C@@H](N)CS
• InChI: InChI=1S/C20H27BrN4O2S/c1-3-4-8-15-19-23-17(13-7-5-6-9-16(13)27-2)18(21)25(19)11-10-24(15)20(26)14(22)12-28/h5-7,9,14-15,28H,3-4,8,10-12,22H2,1-2H3/t14-,15-/m0/s1
• InChIKey: QQZOZBRKILLZGF-GJZGRUSLSA-N
• XLogP: 3.65
• TPSA: 73.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?

The IUPAC name of (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one (CID 11532843) is (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one.

What is the SMILES notation for (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?

The canonical SMILES for (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one is CCCC[C@H]1c2nc(-c3ccccc3OC)c(Br)n2CCN1C(=O)[C@@H](N)CS.

What is the InChIKey of (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?

The InChIKey is QQZOZBRKILLZGF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27BrN4O2S/c1-3-4-8-15-19-23-17(13-7-5-6-9-16(13)27-2)18(21)25(19)11-10-24(15)20(26)14(22)12-28/h5-7,9,14-15,28H,3-4,8,10-12,22H2,1-2H3/t14-,15-/m0/s1.

What are the key properties of (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?

(2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one has a molecular weight of 467.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(8S)-3-bromo-8-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 11532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).