5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine

C22H27N8OS+ — CID 123647513

About 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine

5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine (PubChem CID 123647513) has the molecular formula C22H27N8OS+ and a molecular weight of 451.58 g/mol. Its IUPAC name is 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine.

Molecular Properties

• Compound Name: 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine
• PubChem CID: 123647513
• Molecular Formula: C22H27N8OS+
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.20
• IUPAC Name: 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine
• SMILES: C[n+]1cc2c(-c3cccc(NCc4ccsc4)n3)[nH]nc2nc1NCCN1CCOCC1
• InChI: InChI=1S/C22H26N8OS/c1-29-14-17-20(18-3-2-4-19(25-18)24-13-16-5-12-32-15-16)27-28-21(17)26-22(29)23-6-7-30-8-10-31-11-9-30/h2-5,12,14-15H,6-11,13H2,1H3,(H2,23,24,25,26,28)/p+1
• InChIKey: FZUZEFDLFDMGQO-UHFFFAOYSA-O
• XLogP: 2.26
• TPSA: 94.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine?

The IUPAC name of 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine (CID 123647513) is 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine.

What is the SMILES notation for 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine?

The canonical SMILES for 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine is C[n+]1cc2c(-c3cccc(NCc4ccsc4)n3)[nH]nc2nc1NCCN1CCOCC1.

What is the InChIKey of 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine?

The InChIKey is FZUZEFDLFDMGQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N8OS/c1-29-14-17-20(18-3-2-4-19(25-18)24-13-16-5-12-32-15-16)27-28-21(17)26-22(29)23-6-7-30-8-10-31-11-9-30/h2-5,12,14-15H,6-11,13H2,1H3,(H2,23,24,25,26,28)/p+1.

What are the key properties of 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine?

5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine has a molecular weight of 451.58 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(2-morpholin-4-ylethyl)-3-[6-(thiophen-3-ylmethylamino)-2-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidin-5-ium-6-amine is sourced from PubChem (CID 123647513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).