Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

C₂₀H₂₆N₆O₄S — CID 172753640

About Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 172753640) has the molecular formula C₂₀H₂₆N₆O₄S and a molecular weight of 446.53 g/mol. Its IUPAC name is methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
• PubChem CID: 172753640
• Molecular Formula: C₂₀H₂₆N₆O₄S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.17
• IUPAC Name: methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
• SMILES: CS(=O)(=O)O.c1cn2ccnc2c(Nc2ccc(N3CCN(C4COC4)CC3)cc2)n1
• InChI: InChI=1S/C19H22N6O.CH4O3S/c1-3-16(23-9-11-24(12-10-23)17-13-26-14-17)4-2-15(1)22-18-19-21-6-8-25(19)7-5-20-18;1-5(2,3)4/h1-8,17H,9-14H2,(H,20,22);1H3,(H,2,3,4)
• InChIKey: KSJJHQZEQLXJTG-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The IUPAC name of Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine (CID 172753640) is methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine.

What is the SMILES notation for Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The canonical SMILES for Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine is CS(=O)(=O)O.c1cn2ccnc2c(Nc2ccc(N3CCN(C4COC4)CC3)cc2)n1.

What is the InChIKey of Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The InChIKey is KSJJHQZEQLXJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.CH4O3S/c1-3-16(23-9-11-24(12-10-23)17-13-26-14-17)4-2-15(1)22-18-19-21-6-8-25(19)7-5-20-18;1-5(2,3)4/h1-8,17H,9-14H2,(H,20,22);1H3,(H,2,3,4).

What are the key properties of Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 446.53 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methanesulfonic acid;N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 172753640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172753640 — identifiers, structure, computed properties (public domain)

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