ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium

C26H31N4OS+ — CID 163291471

About ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium

ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium (PubChem CID 163291471) has the molecular formula C26H31N4OS+ and a molecular weight of 447.63 g/mol. Its IUPAC name is ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium.

Molecular Properties

• Compound Name: ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium
• PubChem CID: 163291471
• Molecular Formula: C26H31N4OS+
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.22
• IUPAC Name: ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium
• SMILES: CC.C[S+](O)c1cccc(-c2cnn3cc(-c4ccc(C5CCCNC5)cc4)cnc23)c1
• InChI: InChI=1S/C24H25N4OS.C2H6/c1-30(29)22-6-2-4-19(12-22)23-15-27-28-16-21(14-26-24(23)28)18-9-7-17(8-10-18)20-5-3-11-25-13-20;1-2/h2,4,6-10,12,14-16,20,25,29H,3,5,11,13H2,1H3;1-2H3/q+1
• InChIKey: GDMGYFOJQAGVMU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium?

The IUPAC name of ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium (CID 163291471) is ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium.

What is the SMILES notation for ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium?

The canonical SMILES for ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium is CC.C[S+](O)c1cccc(-c2cnn3cc(-c4ccc(C5CCCNC5)cc4)cnc23)c1.

What is the InChIKey of ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium?

The InChIKey is GDMGYFOJQAGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4OS.C2H6/c1-30(29)22-6-2-4-19(12-22)23-15-27-28-16-21(14-26-24(23)28)18-9-7-17(8-10-18)20-5-3-11-25-13-20;1-2/h2,4,6-10,12,14-16,20,25,29H,3,5,11,13H2,1H3;1-2H3/q+1;.

What are the key properties of ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium?

ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium has a molecular weight of 447.63 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;hydroxy-methyl-[3-[6-(4-piperidin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfanium is sourced from PubChem (CID 163291471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).