4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C22H25IN8O4 — CID 162116947

About 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 162116947) has the molecular formula C22H25IN8O4 and a molecular weight of 592.40 g/mol. Its IUPAC name is 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 162116947
• Molecular Formula: C22H25IN8O4
• Molecular Weight: 592.40 g/mol
• Exact Mass: 592.10
• IUPAC Name: 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1[nH]nc2nc(N3CCOCC3)ccc12.Ic1[nH]nc2nc(N3CCOCC3)ccc12
• InChI: InChI=1S/C12H14N4O3.C10H11IN4O/c1-18-12(17)10-8-2-3-9(13-11(8)15-14-10)16-4-6-19-7-5-16;11-9-7-1-2-8(12-10(7)14-13-9)15-3-5-16-6-4-15/h2-3H,4-7H2,1H3,(H,13,14,15);1-2H,3-6H2,(H,12,13,14)
• InChIKey: ZGWXETXTHVUBEB-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.40
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 162116947) is 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2nc(N3CCOCC3)ccc12.Ic1[nH]nc2nc(N3CCOCC3)ccc12.

What is the InChIKey of 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is ZGWXETXTHVUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.C10H11IN4O/c1-18-12(17)10-8-2-3-9(13-11(8)15-14-10)16-4-6-19-7-5-16;11-9-7-1-2-8(12-10(7)14-13-9)15-3-5-16-6-4-15/h2-3H,4-7H2,1H3,(H,13,14,15);1-2H,3-6H2,(H,12,13,14).

What are the key properties of 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 592.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 162116947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).