[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid

C22H26N6O4S2 — CID 67188694

About [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid

[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid (PubChem CID 67188694) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid.

Molecular Properties

• Compound Name: [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid
• PubChem CID: 67188694
• Molecular Formula: C22H26N6O4S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.15
• IUPAC Name: [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid
• SMILES: COCCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)CS(=O)O
• InChI: InChI=1S/C22H26N6O4S2/c1-31-8-5-27(14-34(29)30)13-15-11-19-20(33-15)22(28-6-9-32-10-7-28)25-21(24-19)16-3-2-4-18-17(16)12-23-26-18/h2-4,11-12H,5-10,13-14H2,1H3,(H,23,26)(H,29,30)
• InChIKey: GFBKFTARYQCRLW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 116.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid?

The IUPAC name of [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid (CID 67188694) is [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid.

What is the SMILES notation for [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid?

The canonical SMILES for [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid is COCCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)CS(=O)O.

What is the InChIKey of [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid?

The InChIKey is GFBKFTARYQCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-31-8-5-27(14-34(29)30)13-15-11-19-20(33-15)22(28-6-9-32-10-7-28)25-21(24-19)16-3-2-4-18-17(16)12-23-26-18/h2-4,11-12H,5-10,13-14H2,1H3,(H,23,26)(H,29,30).

What are the key properties of [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid?

[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid has a molecular weight of 502.62 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid is sourced from PubChem (CID 67188694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).