[4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid

C23H28N8O3S — CID 66751450

About [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid

[4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 66751450) has the molecular formula C23H28N8O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid
• PubChem CID: 66751450
• Molecular Formula: C23H28N8O3S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.20
• IUPAC Name: [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid
• SMILES: O=S(O)CN1CCN(Cc2cn3cc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
• InChI: InChI=1S/C23H28N8O3S/c32-35(33)16-29-5-3-28(4-6-29)13-19-14-31-15-20(18-11-17-1-2-24-21(17)25-12-18)27-23(22(31)26-19)30-7-9-34-10-8-30/h1-2,11-12,14-15H,3-10,13,16H2,(H,24,25)(H,32,33)
• InChIKey: SLWZJECOZCOBNQ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 115.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid?

The IUPAC name of [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid (CID 66751450) is [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid.

What is the SMILES notation for [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid?

The canonical SMILES for [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid is O=S(O)CN1CCN(Cc2cn3cc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1.

What is the InChIKey of [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid?

The InChIKey is SLWZJECOZCOBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3S/c32-35(33)16-29-5-3-28(4-6-29)13-19-14-31-15-20(18-11-17-1-2-24-21(17)25-12-18)27-23(22(31)26-19)30-7-9-34-10-8-30/h1-2,11-12,14-15H,3-10,13,16H2,(H,24,25)(H,32,33).

What are the key properties of [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid?

[4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 496.60 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 66751450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).