2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol

C25H29N9O3 — CID 118161073

About 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol

2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol (PubChem CID 118161073) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol
• PubChem CID: 118161073
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol
• SMILES: Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)c(OCCO)c3)n2)n1
• InChI: InChI=1S/C25H29N9O3/c26-23-13-27-12-19(30-23)20-14-34-4-3-28-25(34)24(31-20)29-17-1-2-21(22(11-17)37-10-9-35)33-7-5-32(6-8-33)18-15-36-16-18/h1-4,11-14,18,35H,5-10,15-16H2,(H2,26,30)(H,29,31)
• InChIKey: RWEICHZKRDIUMB-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol?

The IUPAC name of 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol (CID 118161073) is 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol.

What is the SMILES notation for 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol?

The canonical SMILES for 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol is Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)c(OCCO)c3)n2)n1.

What is the InChIKey of 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol?

The InChIKey is RWEICHZKRDIUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c26-23-13-27-12-19(30-23)20-14-34-4-3-28-25(34)24(31-20)29-17-1-2-21(22(11-17)37-10-9-35)33-7-5-32(6-8-33)18-15-36-16-18/h1-4,11-14,18,35H,5-10,15-16H2,(H2,26,30)(H,29,31).

What are the key properties of 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol?

2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol has a molecular weight of 503.57 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-[4-(oxetan-3-yl)piperazin-1-yl]phenoxy]ethanol is sourced from PubChem (CID 118161073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).