5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

C₂₅H₂₉N₉O₃S — CID 46946047

About 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 46946047) has the molecular formula C₂₅H₂₉N₉O₃S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
• PubChem CID: 46946047
• Molecular Formula: C₂₅H₂₉N₉O₃S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.21
• IUPAC Name: 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2cn3cc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)nc3c(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C25H29N9O3S/c26-25-27-14-19(15-28-25)22-18-33-17-20(29-23(33)24(30-22)32-10-12-37-13-11-32)16-31-6-8-34(9-7-31)38(35,36)21-4-2-1-3-5-21/h1-5,14-15,17-18H,6-13,16H2,(H2,26,27,28)
• InChIKey: BBBDDBWDQRGYCG-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 135.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 46946047) is 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is Nc1ncc(-c2cn3cc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)nc3c(N3CCOCC3)n2)cn1.

What is the InChIKey of 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?

The InChIKey is BBBDDBWDQRGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3S/c26-25-27-14-19(15-28-25)22-18-33-17-20(29-23(33)24(30-22)32-10-12-37-13-11-32)16-31-6-8-34(9-7-31)38(35,36)21-4-2-1-3-5-21/h1-5,14-15,17-18H,6-13,16H2,(H2,26,27,28).

What are the key properties of 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?

5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 535.63 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 46946047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46946047 — identifiers, structure, computed properties (public domain)

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